Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cycl obutene\freshcyclobutene_PM6_IRC_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.50115 2.06349 0.13303 C 0.51336 0.95115 -0.7546 C -1.52512 1.35343 -0.39794 C -0.81777 2.48955 0.08972 H 1.32184 2.39025 0.75127 H 0.24319 1.03723 -1.8126 H -2.28913 1.47542 -1.17326 H -1.23273 3.46695 0.26076 C 1.33262 -0.25384 -0.46593 C -1.63889 0.08399 0.36038 O -1.35723 -0.16905 1.50851 O 1.06471 -1.41342 -0.67875 O -2.21487 -0.84737 -0.48001 O 2.53481 0.12668 0.08978 C 3.44616 -0.94245 0.46389 H 4.37777 -0.40297 0.66347 H 3.05744 -1.43611 1.36032 H 3.55217 -1.65707 -0.359 C -2.23262 -2.22148 -0.00351 H -2.56058 -2.26247 1.0401 H -2.94454 -2.70292 -0.6804 H -1.21801 -2.62604 -0.11715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501145 2.063485 0.133030 2 6 0 0.513355 0.951150 -0.754595 3 6 0 -1.525117 1.353425 -0.397942 4 6 0 -0.817771 2.489549 0.089719 5 1 0 1.321838 2.390250 0.751270 6 1 0 0.243189 1.037234 -1.812602 7 1 0 -2.289133 1.475419 -1.173260 8 1 0 -1.232726 3.466950 0.260760 9 6 0 1.332618 -0.253841 -0.465925 10 6 0 -1.638893 0.083992 0.360376 11 8 0 -1.357227 -0.169052 1.508510 12 8 0 1.064708 -1.413422 -0.678749 13 8 0 -2.214874 -0.847368 -0.480010 14 8 0 2.534808 0.126683 0.089783 15 6 0 3.446160 -0.942448 0.463889 16 1 0 4.377770 -0.402973 0.663466 17 1 0 3.057436 -1.436109 1.360315 18 1 0 3.552166 -1.657066 -0.359004 19 6 0 -2.232619 -2.221478 -0.003512 20 1 0 -2.560580 -2.262470 1.040096 21 1 0 -2.944542 -2.702922 -0.680397 22 1 0 -1.218010 -2.626043 -0.117154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423136 0.000000 3 C 2.211754 2.108173 0.000000 4 C 1.386703 2.202597 1.424405 0.000000 5 H 1.078208 2.234342 3.240501 2.241749 0.000000 6 H 2.214772 1.095344 2.286514 2.617953 3.093150 7 H 3.136537 2.881680 1.095318 2.188260 4.192832 8 H 2.234354 3.226297 2.233018 1.075526 2.815258 9 C 2.533790 1.485438 3.279417 3.529745 2.910824 10 C 2.924011 2.574353 1.483055 2.556208 3.773268 11 O 3.213987 3.142543 2.445543 3.061395 3.781644 12 O 3.614619 2.429186 3.800196 4.400847 4.071731 13 O 4.028107 3.279222 2.307811 3.662172 4.950409 14 O 2.808711 2.340725 4.269164 4.101576 2.651904 15 C 4.221163 3.697535 5.543228 5.486321 3.962601 16 H 4.625257 4.333388 6.249448 5.974070 4.141078 17 H 4.504221 4.079730 5.645596 5.660604 4.245499 18 H 4.836665 4.024134 5.902828 6.040871 4.752666 19 C 5.084586 4.262636 3.665524 4.919783 5.871277 20 H 5.376878 4.795555 4.026765 5.149979 6.066662 21 H 5.937429 5.031381 4.306797 5.663743 6.796475 22 H 5.000976 4.024955 4.001165 5.135394 5.689304 6 7 8 9 10 6 H 0.000000 7 H 2.648286 0.000000 8 H 3.518618 2.671817 0.000000 9 C 2.160386 4.075260 4.577483 0.000000 10 C 3.028653 2.170466 3.408709 3.102706 0.000000 11 O 3.878949 3.280949 3.846153 3.337791 1.208958 12 O 2.822451 4.454009 5.475300 1.209007 3.260596 13 O 3.371884 2.425170 4.486278 3.596828 1.380375 14 O 3.114432 5.165731 5.037949 1.377995 4.182681 15 C 4.400065 6.435831 6.432420 2.409521 5.188647 16 H 5.029898 7.165858 6.827601 3.251264 6.043942 17 H 4.909665 6.594073 6.607155 2.776312 5.036476 18 H 4.507941 6.678042 7.038099 2.628092 5.522308 19 C 4.474554 3.877957 5.781681 4.098333 2.408343 20 H 5.185273 4.352521 5.932690 4.632459 2.611017 21 H 5.043043 4.258052 6.471739 4.933365 3.248818 22 H 4.292930 4.368599 6.104719 3.500669 2.783786 11 12 13 14 15 11 O 0.000000 12 O 3.492610 0.000000 13 O 2.269335 3.334002 0.000000 14 O 4.153093 2.263572 4.881897 0.000000 15 C 4.976133 2.683049 5.739973 1.453808 0.000000 16 H 5.801638 3.714691 6.705817 2.001539 1.094880 17 H 4.595285 2.851186 5.615217 2.080796 1.094709 18 H 5.459298 2.519731 5.824861 2.101949 1.095020 19 C 2.695362 3.461396 1.454491 5.315160 5.839770 20 H 2.459648 4.100978 2.105409 5.707375 6.177006 21 H 3.705588 4.211520 2.003909 6.214750 6.726792 22 H 2.949402 2.645116 2.071011 4.658752 4.992653 16 17 18 19 20 16 H 0.000000 17 H 1.815558 0.000000 18 H 1.816540 1.802675 0.000000 19 C 6.888328 5.519195 5.823115 0.000000 20 H 7.193072 5.687488 6.299973 1.094695 0.000000 21 H 7.791790 6.464755 6.588196 1.093982 1.817009 22 H 6.071586 4.677424 4.873601 1.098189 1.809394 21 22 21 H 0.000000 22 H 1.817709 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2913058 0.7583749 0.5537482 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.947026802865 3.899421529318 0.251390267458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.970100358948 1.797413011294 -1.425977891245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.882053450608 2.557602591401 -0.752001396773 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.545363229416 4.704565804399 0.169544338916 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.497911812041 4.516917889130 1.419694551853 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.459560608530 1.960088195718 -3.425321367921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -4.325834451751 2.788137841256 -2.217140082669 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.329514536888 6.551586016408 0.492764986411 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.518283059754 -0.479689971298 -0.880470648465 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -3.097058931103 0.158721877353 0.681011944865 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -2.564787330158 -0.319461982217 2.850670768719 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 2.012006531492 -2.670980490195 -1.282649722970 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 -4.185505278849 -1.601293453771 -0.907087441046 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 4.790092919448 0.239396175692 0.169665281389 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 6.512298610105 -1.780968614486 0.876623166058 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 8.272786372763 -0.761508608947 1.253769038481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 5.777716708825 -2.713852706972 2.570622804456 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 6.712620918548 -3.131400924116 -0.678419240610 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 -4.219038469077 -4.197985030231 -0.006636718179 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -4.838794941344 -4.275448683870 1.965496591910 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -5.564377966779 -5.107782338552 -1.285763991637 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -2.301705327116 -4.962502083181 -0.221388975372 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6087755774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151342105488 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.29D-03 Max=3.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.59D-04 Max=9.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.85D-04 Max=3.52D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.49D-05 Max=5.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.03D-06 Max=9.16D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-06 Max=1.38D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.01D-07 Max=5.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=7.30D-08 Max=9.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.32D-08 Max=1.57D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.24D-09 Max=1.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18557 -1.17935 -1.12702 -1.11814 -1.11552 Alpha occ. eigenvalues -- -0.99272 -0.96602 -0.90074 -0.87122 -0.79407 Alpha occ. eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 Alpha occ. eigenvalues -- -0.62304 -0.60537 -0.59515 -0.58611 -0.54990 Alpha occ. eigenvalues -- -0.53608 -0.52635 -0.52118 -0.51770 -0.50140 Alpha occ. eigenvalues -- -0.48258 -0.47605 -0.42242 -0.41869 -0.41203 Alpha occ. eigenvalues -- -0.40708 -0.38555 -0.37789 Alpha virt. eigenvalues -- -0.04943 -0.00180 0.02726 0.03625 0.04652 Alpha virt. eigenvalues -- 0.05185 0.10602 0.11168 0.12532 0.12844 Alpha virt. eigenvalues -- 0.13275 0.14159 0.16509 0.16772 0.17498 Alpha virt. eigenvalues -- 0.18014 0.19018 0.19161 0.19230 0.19971 Alpha virt. eigenvalues -- 0.20170 0.20249 0.20524 0.20594 0.21703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18557 -1.17935 -1.12702 -1.11814 -1.11552 1 1 C 1S 0.04877 0.08448 0.25587 -0.28590 0.23033 2 1PX -0.01146 -0.03952 -0.05976 0.10543 -0.07588 3 1PY -0.02829 -0.01521 -0.04759 0.03527 -0.03508 4 1PZ -0.01092 -0.01149 -0.04539 0.04917 -0.04643 5 2 C 1S 0.12860 0.04667 0.22196 -0.23313 0.20879 6 1PX 0.02707 -0.04153 0.01133 0.05722 -0.04224 7 1PY -0.07459 0.04669 0.06548 -0.06884 0.05358 8 1PZ 0.01869 0.02207 0.06480 -0.04244 0.03481 9 3 C 1S 0.06908 0.14666 0.16388 -0.22201 0.24168 10 1PX 0.01650 0.02143 0.06820 -0.09720 0.04585 11 1PY -0.02659 -0.05343 0.04833 -0.07551 -0.00243 12 1PZ 0.02569 0.06723 0.02340 -0.03661 -0.00021 13 4 C 1S 0.04031 0.09609 0.22191 -0.30067 0.22660 14 1PX 0.00483 0.00840 0.05055 -0.05392 0.04234 15 1PY -0.02715 -0.05133 -0.07495 0.09840 -0.07903 16 1PZ -0.00338 -0.00418 -0.02497 0.03303 -0.03439 17 5 H 1S 0.01414 0.02041 0.08007 -0.07580 0.06246 18 6 H 1S 0.04878 0.01784 0.07415 -0.09659 0.08878 19 7 H 1S 0.01835 0.03844 0.04665 -0.05921 0.09542 20 8 H 1S 0.00803 0.02320 0.06120 -0.08571 0.06312 21 9 C 1S 0.47167 -0.16445 0.10955 -0.01808 0.03291 22 1PX -0.01073 -0.01826 0.19625 0.17281 -0.07360 23 1PY -0.24801 0.12320 0.23841 0.03498 0.03542 24 1PZ -0.02364 0.01111 0.11214 0.07255 -0.02420 25 10 C 1S 0.19053 0.46801 -0.01541 0.04077 0.09018 26 1PX 0.02561 0.04515 0.03587 -0.09338 -0.10352 27 1PY -0.03111 -0.08446 0.09811 -0.18044 -0.04076 28 1PZ 0.07638 0.22104 -0.01217 -0.06492 -0.33201 29 11 O 1S 0.22202 0.58952 -0.04562 -0.03002 -0.39831 30 1PX -0.02560 -0.07445 0.01627 -0.02455 0.01602 31 1PY 0.02197 0.05650 0.02289 -0.05220 -0.04599 32 1PZ -0.11688 -0.29667 0.01859 -0.00642 0.07940 33 12 O 1S 0.60149 -0.24985 -0.32254 -0.13587 0.00857 34 1PX 0.08057 -0.04009 0.02162 0.02946 -0.02006 35 1PY 0.29900 -0.11464 -0.07230 -0.05418 0.01584 36 1PZ 0.06030 -0.02295 0.00496 0.00811 -0.00500 37 13 O 1S 0.08645 0.21145 -0.17713 0.47018 0.58357 38 1PX 0.02728 0.06048 -0.01450 0.03746 0.06381 39 1PY 0.01484 0.03174 0.02787 -0.04908 0.01932 40 1PZ 0.05002 0.12754 -0.04899 0.11240 0.10226 41 14 O 1S 0.23249 -0.10298 0.62297 0.42014 -0.13965 42 1PX -0.08888 0.02606 -0.07355 0.00701 -0.01966 43 1PY -0.11369 0.05363 -0.10968 -0.10767 0.04820 44 1PZ -0.04541 0.01666 -0.03310 -0.00359 -0.00453 45 15 C 1S 0.09095 -0.04612 0.17878 0.16615 -0.07072 46 1PX -0.06147 0.02735 -0.09445 -0.07036 0.02606 47 1PY 0.02195 -0.01167 0.08940 0.06946 -0.02578 48 1PZ -0.02794 0.01282 -0.03872 -0.02998 0.01147 49 16 H 1S 0.02145 -0.01213 0.06062 0.05930 -0.02574 50 17 H 1S 0.03916 -0.01901 0.06409 0.06028 -0.02597 51 18 H 1S 0.04726 -0.02282 0.06343 0.06105 -0.02680 52 19 C 1S 0.03247 0.08118 -0.07745 0.17936 0.15725 53 1PX 0.00680 0.01381 -0.00426 0.00652 0.00870 54 1PY 0.02493 0.06293 -0.04541 0.11331 0.11944 55 1PZ 0.00393 0.01063 0.00791 -0.02326 -0.03251 56 20 H 1S 0.01755 0.04468 -0.03095 0.06903 0.05287 57 21 H 1S 0.00733 0.01866 -0.02633 0.06182 0.05360 58 22 H 1S 0.01569 0.03323 -0.03055 0.06386 0.05668 6 7 8 9 10 O O O O O Eigenvalues -- -0.99272 -0.96602 -0.90074 -0.87122 -0.79407 1 1 C 1S -0.11504 0.21598 0.15856 -0.29814 0.29275 2 1PX -0.10064 -0.08543 0.10891 0.04510 0.13027 3 1PY 0.08730 0.06139 -0.10598 -0.12532 -0.04611 4 1PZ 0.04138 0.00323 -0.06257 -0.06041 0.01592 5 2 C 1S -0.31115 -0.05305 0.34463 0.18361 0.02541 6 1PX -0.14264 -0.05192 0.05529 -0.00057 -0.04779 7 1PY 0.06528 0.13068 0.00181 -0.15928 0.19318 8 1PZ -0.03358 0.02576 0.00395 -0.08124 0.09734 9 3 C 1S 0.30971 -0.13371 -0.25985 0.29602 -0.10989 10 1PX -0.04118 0.09588 0.03554 -0.06020 -0.00289 11 1PY -0.02230 0.18377 -0.09763 -0.10892 -0.27523 12 1PZ 0.04426 -0.00359 -0.04416 -0.00644 0.04086 13 4 C 1S 0.15849 0.23249 -0.23265 -0.19522 -0.28006 14 1PX -0.08568 0.09429 0.13145 -0.18223 0.22308 15 1PY -0.04564 0.01637 0.01608 -0.09835 -0.06255 16 1PZ -0.01716 0.00239 0.01450 -0.05516 0.04935 17 5 H 1S -0.06562 0.07512 0.07818 -0.15678 0.18840 18 6 H 1S -0.09930 -0.02561 0.14468 0.12079 -0.02440 19 7 H 1S 0.13512 -0.08179 -0.11799 0.14969 -0.08547 20 8 H 1S 0.06696 0.09497 -0.12433 -0.10472 -0.20733 21 9 C 1S -0.28868 -0.16517 0.06783 0.13132 -0.22812 22 1PX 0.01743 -0.02202 -0.16150 -0.09405 -0.01293 23 1PY -0.22827 -0.11648 0.09917 0.10995 -0.07681 24 1PZ -0.00204 -0.00940 -0.06814 -0.04736 0.02673 25 10 C 1S 0.19595 -0.26828 -0.01940 0.13762 0.24053 26 1PX -0.03460 0.05367 -0.00723 0.04969 -0.00024 27 1PY 0.10924 -0.05454 -0.11144 0.18145 0.02320 28 1PZ -0.12356 0.16725 -0.00653 -0.05813 -0.08831 29 11 O 1S -0.10532 0.11599 0.03259 -0.12269 -0.20996 30 1PX -0.00942 0.01646 0.00269 0.00708 -0.02601 31 1PY 0.03847 -0.03083 -0.03047 0.05156 0.01723 32 1PZ -0.03266 0.06059 -0.00239 -0.04306 -0.13405 33 12 O 1S 0.15243 0.10655 -0.08775 -0.13979 0.22069 34 1PX 0.01764 -0.00165 -0.03623 -0.03057 -0.04325 35 1PY -0.06880 -0.04525 0.03565 0.05845 -0.13900 36 1PZ 0.00329 0.00168 -0.01772 -0.01211 -0.00661 37 13 O 1S -0.01876 -0.01553 0.09677 -0.25630 -0.22851 38 1PX 0.03736 -0.07590 0.02872 0.00487 0.09169 39 1PY 0.19743 -0.35168 0.10516 -0.08441 0.13327 40 1PZ 0.00202 -0.01476 0.00478 0.00871 0.10585 41 14 O 1S 0.01141 -0.04684 -0.23545 -0.11892 0.16591 42 1PX 0.27406 0.18304 0.13758 0.00888 0.14251 43 1PY -0.13724 -0.07934 -0.06540 -0.02772 0.05390 44 1PZ 0.11658 0.08216 0.06257 -0.00327 0.08735 45 15 C 1S 0.36636 0.27208 0.44284 0.18318 -0.11328 46 1PX -0.00828 0.01023 0.07950 0.04347 -0.04254 47 1PY 0.04235 0.01503 -0.05739 -0.04452 0.11223 48 1PZ -0.00344 0.00525 0.03445 0.01686 -0.00904 49 16 H 1S 0.16834 0.12976 0.22580 0.09406 -0.04425 50 17 H 1S 0.15204 0.11766 0.21343 0.09317 -0.07681 51 18 H 1S 0.14968 0.11472 0.20874 0.09302 -0.09127 52 19 C 1S -0.21230 0.43400 -0.23696 0.38154 0.16651 53 1PX 0.00646 -0.01525 0.01013 -0.00491 0.02525 54 1PY -0.02358 0.01724 0.04070 -0.11865 -0.12997 55 1PZ 0.01889 -0.03304 -0.00011 0.02724 0.08571 56 20 H 1S -0.08608 0.17921 -0.10845 0.18834 0.12007 57 21 H 1S -0.09648 0.20467 -0.12070 0.19643 0.07289 58 22 H 1S -0.08530 0.18197 -0.10817 0.19036 0.11402 11 12 13 14 15 O O O O O Eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 1 1 C 1S -0.15409 -0.16293 -0.05002 0.12902 -0.02654 2 1PX -0.02036 -0.16573 -0.10403 0.27602 -0.05026 3 1PY -0.14891 0.10008 0.00045 0.12872 -0.12073 4 1PZ -0.17755 -0.04710 0.12436 0.22247 -0.01990 5 2 C 1S 0.27252 0.11814 -0.05273 -0.04405 -0.03545 6 1PX -0.12526 -0.00412 -0.00867 0.19526 -0.06110 7 1PY 0.07431 -0.14554 -0.20410 -0.19823 -0.03341 8 1PZ -0.17419 -0.20678 0.11510 0.07000 0.23123 9 3 C 1S 0.10093 -0.23246 -0.08572 0.10747 0.04443 10 1PX 0.05168 0.08938 0.16654 -0.27941 0.06308 11 1PY 0.06428 0.08085 -0.13332 -0.00983 0.10493 12 1PZ -0.11498 0.02402 0.30439 -0.10142 -0.09845 13 4 C 1S -0.13165 0.26406 0.05163 0.01750 -0.01572 14 1PX -0.08446 -0.02735 0.03318 -0.09456 -0.03032 15 1PY -0.11809 0.23910 -0.05009 0.20586 -0.11699 16 1PZ -0.12070 0.03235 0.13457 0.08584 -0.06935 17 5 H 1S -0.16329 -0.15122 -0.03089 0.30463 -0.06780 18 6 H 1S 0.24908 0.16340 -0.11427 -0.09614 -0.14971 19 7 H 1S 0.07828 -0.15364 -0.26117 0.22476 0.04433 20 8 H 1S -0.11778 0.27003 0.00254 0.16176 -0.07678 21 9 C 1S -0.22526 0.01771 0.07862 0.06812 0.04895 22 1PX -0.13381 -0.14575 -0.21853 -0.24773 -0.21050 23 1PY -0.00337 0.05698 0.01883 0.11597 -0.05701 24 1PZ -0.10380 -0.14100 0.00077 -0.09077 0.30745 25 10 C 1S -0.17292 0.09943 0.11972 -0.04823 -0.08940 26 1PX 0.04878 -0.04990 0.21374 -0.11962 0.07817 27 1PY 0.02310 -0.26254 0.23067 0.06996 -0.19010 28 1PZ 0.03387 -0.01378 0.06548 -0.02902 -0.09892 29 11 O 1S 0.17423 -0.16300 -0.20618 0.14624 0.11384 30 1PX 0.05120 -0.06952 0.11042 -0.04818 0.12272 31 1PY -0.00398 -0.13718 0.23628 0.00837 -0.19852 32 1PZ 0.11856 -0.15240 -0.19808 0.15783 0.08800 33 12 O 1S 0.20855 -0.02984 -0.11178 -0.00095 -0.09570 34 1PX -0.11312 -0.09860 -0.13785 -0.19186 -0.16348 35 1PY -0.12732 0.06051 0.16009 0.09243 0.10412 36 1PZ -0.08775 -0.08864 0.02951 -0.07174 0.31070 37 13 O 1S 0.14440 -0.18166 0.09477 0.03149 -0.04769 38 1PX -0.06191 0.15792 -0.02055 -0.09778 0.20059 39 1PY -0.12333 0.18568 -0.27074 0.08895 0.07898 40 1PZ -0.12083 0.24441 -0.16039 -0.06382 0.05278 41 14 O 1S 0.25441 0.10303 0.06232 0.11354 -0.00430 42 1PX 0.30702 0.19684 0.14942 0.19367 -0.08212 43 1PY 0.08018 0.04082 0.02975 0.19437 -0.06455 44 1PZ 0.11574 0.03366 0.14583 0.12415 0.40062 45 15 C 1S -0.12740 -0.03219 -0.01994 0.01056 -0.01628 46 1PX -0.04771 0.00261 -0.00627 0.10077 -0.14929 47 1PY 0.21582 0.13684 0.15316 0.17501 0.06954 48 1PZ -0.02325 -0.01779 0.04896 0.07070 0.25745 49 16 H 1S -0.02710 0.02333 0.03929 0.12371 -0.03855 50 17 H 1S -0.11818 -0.06283 -0.02736 -0.02943 0.14072 51 18 H 1S -0.13377 -0.06286 -0.09906 -0.09492 -0.17540 52 19 C 1S -0.08641 0.03345 -0.04939 0.02897 0.00270 53 1PX -0.01396 0.07123 -0.00850 -0.05275 0.14840 54 1PY 0.08156 -0.07054 0.12264 -0.07046 -0.03749 55 1PZ -0.08294 0.17002 -0.20668 0.00119 0.09208 56 20 H 1S -0.08433 0.10250 -0.15433 0.02919 0.03261 57 21 H 1S -0.02789 -0.05568 0.02374 0.05659 -0.08697 58 22 H 1S -0.05644 0.06038 -0.04378 0.00395 0.09416 16 17 18 19 20 O O O O O Eigenvalues -- -0.62304 -0.60537 -0.59515 -0.58611 -0.54990 1 1 C 1S 0.08537 -0.01688 -0.06651 0.03947 0.03031 2 1PX -0.08008 -0.04520 -0.14481 0.23139 -0.18858 3 1PY 0.12714 0.08898 0.03672 0.13131 0.30306 4 1PZ 0.03609 0.06129 -0.06222 0.01585 0.10735 5 2 C 1S -0.05735 -0.03158 0.09037 0.09095 -0.12585 6 1PX -0.11700 -0.02491 -0.05283 -0.02144 -0.10652 7 1PY 0.01277 -0.07903 0.00253 0.07037 -0.08765 8 1PZ -0.12608 -0.05293 -0.12630 -0.26060 -0.30679 9 3 C 1S 0.01176 -0.01503 -0.13814 0.01288 0.05846 10 1PX -0.00531 0.05282 0.01892 -0.16152 0.00972 11 1PY -0.11062 -0.14887 -0.20558 -0.05581 -0.07001 12 1PZ -0.07675 -0.01455 0.11774 -0.17139 -0.11668 13 4 C 1S -0.05347 0.03443 0.06953 -0.02194 -0.03263 14 1PX 0.19710 0.07145 0.09725 -0.07398 0.31827 15 1PY -0.04573 0.08987 0.17474 0.30327 -0.15112 16 1PZ 0.00022 0.04800 0.09725 -0.00312 -0.02575 17 5 H 1S 0.03648 0.01075 -0.12403 0.17406 0.03093 18 6 H 1S 0.07000 0.02000 0.12944 0.23320 0.15553 19 7 H 1S 0.03836 -0.03305 -0.14262 0.16088 0.07807 20 8 H 1S -0.10516 0.06015 0.12975 0.19668 -0.20995 21 9 C 1S 0.08456 -0.01969 -0.03813 -0.05800 0.01926 22 1PX 0.00074 0.05633 -0.00787 0.04330 0.07519 23 1PY -0.23584 0.07388 0.02171 -0.06788 -0.03211 24 1PZ -0.13584 -0.05726 0.13428 0.07719 -0.10332 25 10 C 1S -0.03340 -0.01417 0.03178 0.06133 -0.00854 26 1PX -0.01090 0.28486 -0.13900 0.12074 0.01891 27 1PY 0.02597 -0.00869 0.19055 0.00079 -0.00677 28 1PZ -0.08761 -0.23142 -0.06780 0.07727 -0.00079 29 11 O 1S 0.14355 0.19558 0.13730 -0.14982 0.00012 30 1PX 0.04351 0.35943 -0.06598 0.03522 0.00728 31 1PY -0.02593 -0.06583 0.15184 0.05484 -0.03972 32 1PZ 0.14825 0.12757 0.20145 -0.23697 -0.00224 33 12 O 1S -0.37850 0.09330 0.07508 -0.01256 -0.04190 34 1PX 0.15896 -0.02419 -0.03482 0.05896 0.05132 35 1PY 0.41365 -0.11937 -0.12788 -0.05510 0.11641 36 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0.13530 -0.02030 -0.02384 53 1PX -0.01034 -0.00503 0.03717 -0.00384 -0.01383 54 1PY -0.27022 0.09187 0.40552 -0.07852 -0.07783 55 1PZ 0.05747 -0.01331 -0.06141 0.00804 -0.01426 56 20 H 1S 0.01699 -0.00473 -0.03779 0.00901 0.03401 57 21 H 1S -0.01830 0.02572 0.12405 -0.03221 -0.07215 58 22 H 1S -0.00454 0.01652 0.01518 -0.00892 -0.00565 46 47 48 49 50 V V V V V Eigenvalues -- 0.16509 0.16772 0.17498 0.18014 0.19018 1 1 C 1S -0.05605 -0.10457 0.49668 -0.02003 -0.00312 2 1PX -0.02027 0.14890 -0.20732 0.23953 -0.00028 3 1PY 0.00073 -0.16859 0.00394 0.04482 0.00558 4 1PZ -0.01452 -0.08941 -0.05722 0.03890 0.00263 5 2 C 1S -0.00069 -0.08846 -0.23559 -0.33693 -0.00082 6 1PX -0.01603 -0.17514 0.03420 0.04260 0.00484 7 1PY 0.02561 0.01651 -0.19841 0.01978 0.00156 8 1PZ -0.02997 -0.17760 -0.06558 0.46489 0.01903 9 3 C 1S -0.16050 -0.07805 0.21631 -0.08675 -0.00478 10 1PX 0.10145 -0.08089 0.07671 -0.02093 0.00522 11 1PY -0.21851 -0.00280 0.13969 -0.09124 -0.00257 12 1PZ 0.14310 -0.04644 0.00707 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1S 0.01055 0.01990 0.00877 0.00267 -0.00116 53 1PX 0.05716 0.02095 0.02359 0.00445 -0.00516 54 1PY 0.18200 -0.05562 0.03263 -0.00910 -0.00029 55 1PZ -0.01190 0.00189 -0.01241 0.00522 0.00018 56 20 H 1S 0.00941 -0.00696 0.01222 -0.00588 -0.00093 57 21 H 1S 0.12542 -0.02629 0.01558 0.00136 -0.00266 58 22 H 1S 0.00096 -0.04180 -0.01548 -0.00736 0.00505 51 52 53 54 55 V V V V V Eigenvalues -- 0.19161 0.19230 0.19971 0.20170 0.20249 1 1 C 1S -0.00446 0.11124 -0.12887 0.01224 -0.01249 2 1PX -0.00145 -0.10433 0.08314 0.02321 0.00406 3 1PY -0.01505 0.03111 0.12844 0.03066 0.01411 4 1PZ -0.01673 -0.00302 0.08280 0.03149 0.00877 5 2 C 1S -0.01621 -0.03033 0.08074 0.02049 0.01177 6 1PX -0.02294 0.01289 -0.00127 -0.00414 0.00410 7 1PY -0.00478 -0.03131 0.07596 0.00877 0.00709 8 1PZ -0.01469 -0.02571 0.08848 0.00001 0.01118 9 3 C 1S 0.02315 -0.33367 -0.06877 -0.06361 -0.02365 10 1PX -0.02640 0.34045 -0.08217 0.04080 0.00251 11 1PY 0.00793 0.00757 0.04369 0.02256 0.00857 12 1PZ -0.02125 0.30656 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0.01181 -0.18651 -0.01910 -0.04501 -0.03216 33 12 O 1S 0.03214 0.00677 -0.01318 -0.00418 -0.01046 34 1PX -0.01480 0.00131 -0.00706 -0.00572 -0.01556 35 1PY 0.04804 0.01203 -0.01961 -0.00969 -0.02811 36 1PZ -0.00526 -0.00095 -0.00179 -0.00173 -0.00162 37 13 O 1S 0.00093 -0.01552 0.00279 -0.00650 -0.00548 38 1PX -0.00134 -0.00004 0.01086 -0.05053 -0.06415 39 1PY 0.00539 -0.08039 0.00313 -0.12519 -0.00590 40 1PZ -0.00154 0.02458 0.01517 -0.06567 0.03937 41 14 O 1S -0.00660 -0.00183 0.00196 -0.00029 0.00028 42 1PX 0.13627 0.01001 -0.01068 -0.00106 -0.00299 43 1PY 0.01005 0.00283 0.00265 0.00337 0.00411 44 1PZ 0.06757 0.00304 -0.00148 0.00045 0.00050 45 15 C 1S -0.02439 0.00115 -0.02102 -0.00822 -0.02073 46 1PX -0.32379 -0.02518 0.00334 -0.00229 -0.00314 47 1PY -0.51865 -0.03372 0.02250 0.00487 0.01187 48 1PZ -0.19971 -0.00649 -0.00580 -0.00302 -0.00508 49 16 H 1S 0.56220 0.03679 0.00168 0.00512 0.01066 50 17 H 1S -0.16310 -0.01890 0.02822 0.00873 0.02069 51 18 H 1S -0.43088 -0.02431 0.02182 0.00602 0.01662 52 19 C 1S 0.00049 0.04339 0.01559 -0.03738 -0.08892 53 1PX 0.01233 -0.07849 -0.09502 0.26930 0.56285 54 1PY 0.00431 -0.09726 -0.01692 0.06589 -0.07404 55 1PZ 0.00178 -0.06745 -0.05619 0.56771 -0.28351 56 20 H 1S 0.00144 0.01668 0.01428 -0.42251 0.49358 57 21 H 1S 0.01093 -0.16910 -0.11129 0.55666 0.21046 58 22 H 1S -0.00925 0.00421 0.06690 -0.14062 -0.52680 56 57 58 V V V Eigenvalues -- 0.20524 0.20594 0.21703 1 1 C 1S -0.27642 0.03228 -0.00233 2 1PX -0.40955 0.06220 0.00389 3 1PY -0.12774 0.03302 0.00125 4 1PZ -0.30276 0.05752 0.00281 5 2 C 1S -0.15208 0.04434 0.00719 6 1PX 0.09572 -0.00385 0.00318 7 1PY -0.02525 0.01239 0.00023 8 1PZ 0.16290 -0.01718 0.00156 9 3 C 1S 0.06567 -0.01278 0.02275 10 1PX 0.04188 -0.00792 -0.01793 11 1PY 0.08578 -0.01180 -0.00497 12 1PZ 0.01641 -0.00301 -0.01644 13 4 C 1S -0.16389 0.01595 0.00534 14 1PX 0.03862 0.00079 0.00305 15 1PY 0.04736 -0.02414 0.00309 16 1PZ 0.06555 -0.01451 0.00139 17 5 H 1S 0.66472 -0.10348 -0.00261 18 6 H 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0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 O 1S 1.84989 42 1PX 0.00000 1.37380 43 1PY 0.00000 0.00000 1.46685 44 1PZ 0.00000 0.00000 0.00000 1.73785 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10539 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.97471 47 1PY 0.00000 0.97007 48 1PZ 0.00000 0.00000 1.12676 49 16 H 1S 0.00000 0.00000 0.00000 0.84327 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85014 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.84821 52 19 C 1S 0.00000 1.10732 53 1PX 0.00000 0.00000 1.16122 54 1PY 0.00000 0.00000 0.00000 0.78142 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.12544 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84815 57 21 H 1S 0.00000 0.84650 58 22 H 1S 0.00000 0.00000 0.83878 Gross orbital populations: 1 1 1 C 1S 1.11601 2 1PX 1.01851 3 1PY 0.95052 4 1PZ 0.98401 5 2 C 1S 1.15371 6 1PX 0.98644 7 1PY 0.99630 8 1PZ 1.10454 9 3 C 1S 1.14420 10 1PX 1.03599 11 1PY 0.97709 12 1PZ 1.04570 13 4 C 1S 1.11172 14 1PX 0.98604 15 1PY 1.03986 16 1PZ 1.00403 17 5 H 1S 0.82313 18 6 H 1S 0.80398 19 7 H 1S 0.82023 20 8 H 1S 0.82883 21 9 C 1S 1.09482 22 1PX 0.76581 23 1PY 0.83959 24 1PZ 0.68494 25 10 C 1S 1.08632 26 1PX 0.69204 27 1PY 0.81694 28 1PZ 0.78646 29 11 O 1S 1.85203 30 1PX 1.55334 31 1PY 1.78731 32 1PZ 1.31061 33 12 O 1S 1.85196 34 1PX 1.75495 35 1PY 1.33478 36 1PZ 1.56378 37 13 O 1S 1.85013 38 1PX 1.74777 39 1PY 1.28350 40 1PZ 1.55633 41 14 O 1S 1.84989 42 1PX 1.37380 43 1PY 1.46685 44 1PZ 1.73785 45 15 C 1S 1.10539 46 1PX 0.97471 47 1PY 0.97007 48 1PZ 1.12676 49 16 H 1S 0.84327 50 17 H 1S 0.85014 51 18 H 1S 0.84821 52 19 C 1S 1.10732 53 1PX 1.16122 54 1PY 0.78142 55 1PZ 1.12544 56 20 H 1S 0.84815 57 21 H 1S 0.84650 58 22 H 1S 0.83878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069054 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240998 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.202984 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141639 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823126 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803978 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820229 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828826 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.385160 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.381767 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.503290 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.505473 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.437725 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.428381 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176926 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843266 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850143 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848208 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.175394 0.000000 0.000000 0.000000 20 H 0.000000 0.848148 0.000000 0.000000 21 H 0.000000 0.000000 0.846505 0.000000 22 H 0.000000 0.000000 0.000000 0.838782 Mulliken charges: 1 1 C -0.069054 2 C -0.240998 3 C -0.202984 4 C -0.141639 5 H 0.176874 6 H 0.196022 7 H 0.179771 8 H 0.171174 9 C 0.614840 10 C 0.618233 11 O -0.503290 12 O -0.505473 13 O -0.437725 14 O -0.428381 15 C -0.176926 16 H 0.156734 17 H 0.149857 18 H 0.151792 19 C -0.175394 20 H 0.151852 21 H 0.153495 22 H 0.161218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107821 2 C -0.044976 3 C -0.023214 4 C 0.029536 9 C 0.614840 10 C 0.618233 11 O -0.503290 12 O -0.505473 13 O -0.437725 14 O -0.428381 15 C 0.281457 19 C 0.291171 APT charges: 1 1 C -0.069054 2 C -0.240998 3 C -0.202984 4 C -0.141639 5 H 0.176874 6 H 0.196022 7 H 0.179771 8 H 0.171174 9 C 0.614840 10 C 0.618233 11 O -0.503290 12 O -0.505473 13 O -0.437725 14 O -0.428381 15 C -0.176926 16 H 0.156734 17 H 0.149857 18 H 0.151792 19 C -0.175394 20 H 0.151852 21 H 0.153495 22 H 0.161218 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.107821 2 C -0.044976 3 C -0.023214 4 C 0.029536 9 C 0.614840 10 C 0.618233 11 O -0.503290 12 O -0.505473 13 O -0.437725 14 O -0.428381 15 C 0.281457 19 C 0.291171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8436 Y= 1.4611 Z= -1.2618 Tot= 2.1068 N-N= 4.276087755774D+02 E-N=-7.707206890901D+02 KE=-3.960406568653D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185573 -0.985874 2 O -1.179354 -0.987090 3 O -1.127015 -0.968725 4 O -1.118145 -0.991989 5 O -1.115516 -0.966012 6 O -0.992717 -0.936554 7 O -0.966021 -0.911648 8 O -0.900744 -0.886764 9 O -0.871223 -0.853684 10 O -0.794074 -0.738734 11 O -0.759874 -0.689027 12 O -0.704196 -0.640539 13 O -0.658490 -0.569863 14 O -0.653999 -0.596878 15 O -0.626234 -0.526861 16 O -0.623035 -0.495627 17 O -0.605368 -0.501096 18 O -0.595154 -0.515290 19 O -0.586112 -0.531327 20 O -0.549896 -0.495383 21 O -0.536082 -0.483436 22 O -0.526350 -0.471013 23 O -0.521182 -0.451954 24 O -0.517702 -0.468375 25 O -0.501399 -0.463004 26 O -0.482577 -0.395418 27 O -0.476053 -0.403741 28 O -0.422416 -0.296307 29 O -0.418692 -0.291553 30 O -0.412031 -0.286472 31 O -0.407084 -0.270966 32 O -0.385545 -0.354317 33 O -0.377888 -0.376512 34 V -0.049431 -0.305139 35 V -0.001799 -0.281628 36 V 0.027259 -0.216513 37 V 0.036246 -0.215168 38 V 0.046523 -0.198020 39 V 0.051851 -0.200353 40 V 0.106021 -0.178593 41 V 0.111684 -0.179809 42 V 0.125316 -0.117870 43 V 0.128441 -0.132828 44 V 0.132749 -0.178232 45 V 0.141590 -0.171155 46 V 0.165086 -0.109378 47 V 0.167721 -0.091938 48 V 0.174984 -0.231251 49 V 0.180138 -0.268140 50 V 0.190179 -0.248550 51 V 0.191611 -0.231668 52 V 0.192298 -0.224543 53 V 0.199711 -0.237243 54 V 0.201698 -0.234826 55 V 0.202490 -0.253274 56 V 0.205242 -0.251187 57 V 0.205938 -0.267463 58 V 0.217033 -0.274796 Total kinetic energy from orbitals=-3.960406568653D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.654 1.679 72.782 13.548 10.554 48.713 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004679 0.000011554 -0.000005971 2 6 -0.000008660 -0.000007535 0.000005690 3 6 0.000006177 0.000000453 -0.000009913 4 6 0.000006609 -0.000005011 0.000010360 5 1 -0.000001425 0.000001782 -0.000001442 6 1 0.000001904 0.000000625 -0.000001258 7 1 -0.000000600 -0.000000238 -0.000000225 8 1 0.000001615 -0.000000595 0.000001629 9 6 0.000001261 -0.000000955 -0.000000688 10 6 -0.000003406 -0.000000257 0.000000820 11 8 0.000000593 -0.000000204 0.000000604 12 8 0.000000354 0.000000609 -0.000000070 13 8 0.000000677 0.000000466 0.000000910 14 8 -0.000000105 -0.000000405 -0.000000007 15 6 -0.000000205 -0.000000155 -0.000000337 16 1 0.000000038 0.000000104 0.000000116 17 1 0.000000038 -0.000000124 0.000000223 18 1 -0.000000022 0.000000242 0.000000184 19 6 -0.000000406 -0.000000462 -0.000001184 20 1 0.000000174 0.000000077 0.000000099 21 1 -0.000000080 -0.000000339 0.000000482 22 1 0.000000146 0.000000370 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011554 RMS 0.000003275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1735 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515497 2.041058 0.132034 2 6 0 0.537182 0.936409 -0.754325 3 6 0 -1.525358 1.344943 -0.391817 4 6 0 -0.807902 2.471724 0.084266 5 1 0 1.328781 2.364900 0.762620 6 1 0 0.235536 1.009278 -1.805248 7 1 0 -2.300042 1.468244 -1.156134 8 1 0 -1.212811 3.456409 0.242519 9 6 0 1.349909 -0.269893 -0.467564 10 6 0 -1.624498 0.068567 0.358463 11 8 0 -1.343361 -0.184629 1.507149 12 8 0 1.078274 -1.428986 -0.679078 13 8 0 -2.201030 -0.863068 -0.480771 14 8 0 2.550172 0.110105 0.090026 15 6 0 3.460629 -0.958820 0.464084 16 1 0 4.392655 -0.420165 0.663833 17 1 0 3.071602 -1.452572 1.360351 18 1 0 3.566380 -1.673467 -0.358888 19 6 0 -2.219027 -2.237190 -0.003901 20 1 0 -2.547015 -2.277910 1.039692 21 1 0 -2.931003 -2.718546 -0.680784 22 1 0 -1.204485 -2.641934 -0.117448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416457 0.000000 3 C 2.219028 2.133632 0.000000 4 C 1.392529 2.206734 1.418109 0.000000 5 H 1.078863 2.228976 3.243324 2.244324 0.000000 6 H 2.212693 1.095784 2.282807 2.607254 3.102716 7 H 3.148769 2.914471 1.095225 2.184501 4.201662 8 H 2.236621 3.225922 2.226737 1.076384 2.814532 9 C 2.529082 1.482539 3.298575 3.532297 2.907909 10 C 2.919172 2.581532 1.483875 2.552876 3.762758 11 O 3.209358 3.147608 2.445156 3.060641 3.767595 12 O 3.607746 2.427661 3.815246 4.399533 4.066304 13 O 4.023555 3.287972 2.310792 3.657993 4.942203 14 O 2.805396 2.334059 4.285667 4.105354 2.651090 15 C 4.217029 3.690929 5.558773 5.489376 3.959926 16 H 4.623071 4.326214 6.265212 5.978687 4.141698 17 H 4.499765 4.074600 5.659348 5.663836 4.238844 18 H 4.831831 4.017943 5.919264 6.042626 4.751109 19 C 5.079322 4.269843 3.669242 4.916596 5.861206 20 H 5.371807 4.802356 4.027166 5.147463 6.054276 21 H 5.932358 5.039089 4.309442 5.659661 6.787533 22 H 4.995097 4.030330 4.009168 5.132978 5.679819 6 7 8 9 10 6 H 0.000000 7 H 2.657283 0.000000 8 H 3.504213 2.662912 0.000000 9 C 2.160441 4.100901 4.577891 0.000000 10 C 3.004382 2.170129 3.414734 3.105474 0.000000 11 O 3.858796 3.277241 3.856617 3.340728 1.209391 12 O 2.814889 4.475996 5.474076 1.209141 3.259468 13 O 3.346158 2.429184 4.489723 3.600167 1.380090 14 O 3.123799 5.188644 5.037961 1.376930 4.183497 15 C 4.407324 6.457637 6.433070 2.407847 5.188949 16 H 5.041955 7.188223 6.828366 3.249760 6.044686 17 H 4.911720 6.611990 6.610888 2.775649 5.036963 18 H 4.514821 6.702302 7.036902 2.625752 5.522181 19 C 4.450763 3.881295 5.787078 4.101530 2.408586 20 H 5.161577 4.349290 5.941213 4.635728 2.611717 21 H 5.018771 4.260667 6.475704 4.936352 3.248844 22 H 4.272433 4.378662 6.108964 3.503439 2.783831 11 12 13 14 15 11 O 0.000000 12 O 3.491752 0.000000 13 O 2.268855 3.333680 0.000000 14 O 4.153878 2.264246 4.883318 0.000000 15 C 4.976513 2.683932 5.740758 1.453084 0.000000 16 H 5.802459 3.715677 6.706934 2.001295 1.094861 17 H 4.595773 2.851874 5.615861 2.080282 1.094727 18 H 5.459331 2.520509 5.825343 2.101269 1.095073 19 C 2.695008 3.461394 1.454628 5.316378 5.840525 20 H 2.459497 4.100922 2.105538 5.708397 6.177630 21 H 3.705185 4.211564 2.003912 6.216003 6.727579 22 H 2.949059 2.645309 2.071104 4.659851 4.993430 16 17 18 19 20 16 H 0.000000 17 H 1.815539 0.000000 18 H 1.816439 1.802604 0.000000 19 C 6.889252 5.519743 5.823636 0.000000 20 H 7.193852 5.687958 6.300395 1.094677 0.000000 21 H 7.792722 6.465307 6.588763 1.093976 1.817042 22 H 6.072449 4.677969 4.874154 1.098183 1.809385 21 22 21 H 0.000000 22 H 1.817713 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2925543 0.7573423 0.5532161 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5633065790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.025000 -0.030185 -0.000492 Rot= 1.000000 0.000007 -0.000040 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151602218868 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.29D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.62D-04 Max=9.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.80D-04 Max=3.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.32D-05 Max=5.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.36D-06 Max=8.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.72D-06 Max=1.27D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.06D-07 Max=5.70D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 38 RMS=7.50D-08 Max=9.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.34D-08 Max=1.84D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=1.88D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521520 -0.002568179 -0.000221546 2 6 0.003885469 0.000522144 0.000043881 3 6 -0.005233167 0.002914310 0.002573150 4 6 -0.001624485 -0.000692830 -0.002024298 5 1 -0.000261648 -0.000318750 0.000347932 6 1 -0.000593374 -0.000425534 0.000485508 7 1 -0.000761714 0.000284838 0.000650744 8 1 0.000247456 0.000098735 -0.000603798 9 6 0.001503136 -0.000062430 -0.000521751 10 6 0.000266342 0.000206811 -0.000616041 11 8 0.000215637 0.000196516 -0.000552059 12 8 0.000057353 0.000205706 0.000025224 13 8 0.000214645 0.000130740 -0.000190507 14 8 0.001007994 -0.000343685 0.000328437 15 6 0.000398866 -0.000180958 0.000227218 16 1 0.000047135 -0.000041945 0.000024844 17 1 0.000024063 -0.000018352 0.000014050 18 1 0.000025491 -0.000015882 0.000016578 19 6 0.000050841 0.000082531 -0.000008950 20 1 0.000003532 0.000016285 -0.000001356 21 1 0.000002611 0.000008895 0.000000266 22 1 0.000002300 0.000001033 0.000002475 ------------------------------------------------------------------- Cartesian Forces: Max 0.005233167 RMS 0.001098567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000600 at pt 1 Maximum DWI gradient std dev = 0.021694902 at pt 27 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17350 NET REACTION COORDINATE UP TO THIS POINT = 0.17350 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516556 2.034517 0.131414 2 6 0 0.547344 0.937667 -0.753779 3 6 0 -1.538820 1.352340 -0.385119 4 6 0 -0.811725 2.469833 0.079076 5 1 0 1.322008 2.355503 0.774214 6 1 0 0.215423 0.996967 -1.796489 7 1 0 -2.324563 1.477145 -1.137554 8 1 0 -1.206183 3.461497 0.224178 9 6 0 1.353788 -0.270027 -0.468869 10 6 0 -1.623802 0.069062 0.356926 11 8 0 -1.342954 -0.184251 1.506093 12 8 0 1.078386 -1.428597 -0.679036 13 8 0 -2.200638 -0.862829 -0.481164 14 8 0 2.552118 0.109440 0.090654 15 6 0 3.461667 -0.959293 0.464674 16 1 0 4.394109 -0.421461 0.664602 17 1 0 3.072337 -1.453135 1.360782 18 1 0 3.567174 -1.673965 -0.358376 19 6 0 -2.218894 -2.236979 -0.003920 20 1 0 -2.546904 -2.277424 1.039656 21 1 0 -2.930924 -2.718251 -0.680797 22 1 0 -1.204413 -2.641891 -0.117381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409821 0.000000 3 C 2.226374 2.158690 0.000000 4 C 1.398774 2.210939 1.411714 0.000000 5 H 1.079341 2.223764 3.245725 2.247021 0.000000 6 H 2.209978 1.095871 2.279391 2.596558 3.111055 7 H 3.161155 2.947231 1.095046 2.180435 4.209971 8 H 2.238907 3.225054 2.220458 1.077056 2.813807 9 C 2.524326 1.479882 3.317570 3.535042 2.905112 10 C 2.914618 2.588825 1.484808 2.549583 3.752298 11 O 3.204754 3.152610 2.444618 3.059860 3.753402 12 O 3.600783 2.426271 3.830113 4.398296 4.060874 13 O 4.019080 3.296590 2.313915 3.653709 4.933829 14 O 2.801981 2.327691 4.301969 4.109383 2.650514 15 C 4.212795 3.684612 5.574107 5.492674 3.957503 16 H 4.620773 4.319333 6.280759 5.983572 4.142626 17 H 4.495229 4.069753 5.672886 5.667308 4.232427 18 H 4.826905 4.012025 5.935522 6.044600 4.749752 19 C 5.074119 4.277001 3.673013 4.913359 5.851015 20 H 5.366798 4.809115 4.027580 5.144901 6.041768 21 H 5.927361 5.046722 4.312203 5.655496 6.778456 22 H 4.989231 4.035701 4.017137 5.130548 5.670246 6 7 8 9 10 6 H 0.000000 7 H 2.667639 0.000000 8 H 3.489695 2.653817 0.000000 9 C 2.159566 4.126744 4.577995 0.000000 10 C 2.980093 2.169616 3.420620 3.108530 0.000000 11 O 3.838081 3.273020 3.866975 3.343688 1.209805 12 O 2.806557 4.498181 5.472483 1.209256 3.258530 13 O 3.320583 2.433451 4.492911 3.603540 1.379694 14 O 3.131957 5.211634 5.037751 1.375884 4.184596 15 C 4.413379 6.479492 6.433510 2.406189 5.189520 16 H 5.052754 7.210619 6.828954 3.248268 6.045704 17 H 4.912567 6.629838 6.614470 2.775028 5.037711 18 H 4.520651 6.726751 7.035430 2.623420 5.522322 19 C 4.426919 3.884714 5.792257 4.104769 2.408770 20 H 5.137685 4.345856 5.949601 4.639039 2.612324 21 H 4.994708 4.263525 6.479429 4.939379 3.248777 22 H 4.251661 4.388843 6.112938 3.506233 2.783904 11 12 13 14 15 11 O 0.000000 12 O 3.490856 0.000000 13 O 2.268321 3.333353 0.000000 14 O 4.154673 2.264921 4.884769 0.000000 15 C 4.976909 2.684837 5.741568 1.452364 0.000000 16 H 5.803298 3.716680 6.708075 2.001051 1.094844 17 H 4.596301 2.852596 5.616537 2.079782 1.094745 18 H 5.459382 2.521328 5.825862 2.100596 1.095126 19 C 2.694644 3.461404 1.454779 5.317629 5.841304 20 H 2.459356 4.100870 2.105677 5.709444 6.178268 21 H 3.704767 4.211624 2.003937 6.217292 6.728391 22 H 2.948704 2.645508 2.071198 4.660968 4.994219 16 17 18 19 20 16 H 0.000000 17 H 1.815516 0.000000 18 H 1.816335 1.802536 0.000000 19 C 6.890199 5.520322 5.824192 0.000000 20 H 7.194646 5.688448 6.300842 1.094659 0.000000 21 H 7.793680 6.465888 6.589367 1.093970 1.817075 22 H 6.073324 4.678536 4.874731 1.098180 1.809379 21 22 21 H 0.000000 22 H 1.817720 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938363 0.7562915 0.5526721 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5201612402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000432 -0.000096 0.000234 Rot= 1.000000 0.000007 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152362452863 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.29D-03 Max=2.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.62D-04 Max=9.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.75D-04 Max=3.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.13D-05 Max=5.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.55D-06 Max=6.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.62D-06 Max=1.19D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.01D-07 Max=5.86D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 35 RMS=7.58D-08 Max=1.07D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.43D-08 Max=1.93D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.26D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859637 -0.004879358 -0.000389366 2 6 0.007478655 0.000936104 0.000178083 3 6 -0.010105676 0.005516988 0.005053815 4 6 -0.002944741 -0.001322780 -0.003935367 5 1 -0.000470930 -0.000603023 0.000697298 6 1 -0.001172101 -0.000792242 0.000744611 7 1 -0.001508283 0.000557875 0.001237782 8 1 0.000452672 0.000247125 -0.001172043 9 6 0.002935324 -0.000117987 -0.001003227 10 6 0.000441833 0.000395571 -0.001150432 11 8 0.000418379 0.000385607 -0.001090866 12 8 0.000119337 0.000405742 0.000041693 13 8 0.000406339 0.000250019 -0.000396875 14 8 0.001982843 -0.000673212 0.000639452 15 6 0.000793615 -0.000366802 0.000452240 16 1 0.000093185 -0.000082744 0.000049318 17 1 0.000047450 -0.000036284 0.000027916 18 1 0.000051531 -0.000032653 0.000032945 19 6 0.000104057 0.000160062 -0.000017602 20 1 0.000006852 0.000031546 -0.000002588 21 1 0.000005319 0.000018653 -0.000001242 22 1 0.000004702 0.000001792 0.000004457 ------------------------------------------------------------------- Cartesian Forces: Max 0.010105676 RMS 0.002111128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001385 at pt 18 Maximum DWI gradient std dev = 0.012116055 at pt 15 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.34695 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517617 2.028002 0.130866 2 6 0 0.557334 0.938895 -0.753362 3 6 0 -1.552260 1.359674 -0.378281 4 6 0 -0.815572 2.468012 0.073792 5 1 0 1.315048 2.346129 0.785704 6 1 0 0.196180 0.984646 -1.787248 7 1 0 -2.349211 1.486148 -1.118291 8 1 0 -1.199380 3.466395 0.205561 9 6 0 1.357735 -0.270179 -0.470205 10 6 0 -1.623280 0.069581 0.355415 11 8 0 -1.342529 -0.183861 1.504989 12 8 0 1.078513 -1.428192 -0.678998 13 8 0 -2.200231 -0.862579 -0.481575 14 8 0 2.554126 0.108760 0.091298 15 6 0 3.462748 -0.959799 0.465290 16 1 0 4.395612 -0.422797 0.665402 17 1 0 3.073105 -1.453723 1.361237 18 1 0 3.568017 -1.674499 -0.357837 19 6 0 -2.218751 -2.236763 -0.003946 20 1 0 -2.546791 -2.276920 1.039613 21 1 0 -2.930833 -2.717945 -0.680824 22 1 0 -1.204334 -2.641853 -0.117313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403421 0.000000 3 C 2.233894 2.183605 0.000000 4 C 1.405083 2.215232 1.405522 0.000000 5 H 1.079775 2.218820 3.247985 2.249714 0.000000 6 H 2.207051 1.096105 2.276593 2.586017 3.118587 7 H 3.173752 2.980044 1.094871 2.176504 4.218004 8 H 2.241123 3.223947 2.214423 1.077702 2.813167 9 C 2.519667 1.477390 3.336607 3.537921 2.902447 10 C 2.910202 2.596185 1.485831 2.546404 3.741870 11 O 3.200108 3.157564 2.444012 3.059156 3.739109 12 O 3.593850 2.424924 3.844944 4.397119 4.055465 13 O 4.014628 3.305048 2.317098 3.649459 4.925342 14 O 2.798647 2.321584 4.318298 4.113543 2.650158 15 C 4.208632 3.678530 5.589443 5.496105 3.955305 16 H 4.618548 4.312711 6.296322 5.988590 4.143827 17 H 4.490739 4.065127 5.686399 5.670919 4.226214 18 H 4.822062 4.006305 5.951795 6.046697 4.748580 19 C 5.068935 4.284049 3.676778 4.910179 5.840735 20 H 5.361788 4.815789 4.027944 5.142403 6.029167 21 H 5.922387 5.054212 4.314971 5.651365 6.769273 22 H 4.983398 4.041014 4.025094 5.128195 5.660627 6 7 8 9 10 6 H 0.000000 7 H 2.679183 0.000000 8 H 3.475335 2.645010 0.000000 9 C 2.158333 4.152849 4.577935 0.000000 10 C 2.956143 2.169205 3.426440 3.111838 0.000000 11 O 3.817310 3.268629 3.877290 3.346680 1.210196 12 O 2.797948 4.520580 5.470669 1.209360 3.257763 13 O 3.295422 2.438056 4.495984 3.606964 1.379256 14 O 3.139430 5.234789 5.037418 1.374856 4.185930 15 C 4.418740 6.501480 6.433823 2.404538 5.190315 16 H 5.062768 7.233137 6.829436 3.246782 6.046949 17 H 4.912769 6.647738 6.617951 2.774428 5.038667 18 H 4.525876 6.751412 7.033796 2.621085 5.522690 19 C 4.403354 3.888296 5.797329 4.108053 2.408931 20 H 5.113985 4.342380 5.957922 4.642401 2.612866 21 H 4.971073 4.266622 6.483030 4.942442 3.248660 22 H 4.231030 4.399215 6.116778 3.509069 2.784037 11 12 13 14 15 11 O 0.000000 12 O 3.489928 0.000000 13 O 2.267763 3.333025 0.000000 14 O 4.155486 2.265614 4.886266 0.000000 15 C 4.977322 2.685771 5.742416 1.451648 0.000000 16 H 5.804159 3.717712 6.709256 2.000805 1.094830 17 H 4.596851 2.853351 5.617249 2.079288 1.094762 18 H 5.459449 2.522190 5.826424 2.099931 1.095179 19 C 2.694263 3.461421 1.454941 5.318919 5.842110 20 H 2.459211 4.100829 2.105820 5.710528 6.178933 21 H 3.704331 4.211689 2.003962 6.218618 6.729230 22 H 2.948336 2.645724 2.071308 4.662125 4.995036 16 17 18 19 20 16 H 0.000000 17 H 1.815495 0.000000 18 H 1.816230 1.802470 0.000000 19 C 6.891176 5.520926 5.824780 0.000000 20 H 7.195469 5.688966 6.301322 1.094641 0.000000 21 H 7.794667 6.466494 6.590004 1.093966 1.817112 22 H 6.074229 4.679129 4.875342 1.098177 1.809377 21 22 21 H 0.000000 22 H 1.817728 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2951128 0.7552137 0.5521117 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4747059519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000423 -0.000098 0.000243 Rot= 1.000000 0.000007 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153570415095 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.59D-04 Max=8.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.71D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.94D-05 Max=5.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.37D-06 Max=6.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.47D-06 Max=1.17D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=3.79D-07 Max=5.76D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.45D-08 Max=1.14D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.47D-08 Max=1.91D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.27D-09 Max=1.77D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124755 -0.006851741 -0.000489030 2 6 0.010429115 0.001247975 0.000202102 3 6 -0.014331068 0.007736247 0.007332421 4 6 -0.004094869 -0.001828888 -0.005670117 5 1 -0.000665704 -0.000843353 0.000991793 6 1 -0.001603042 -0.001105912 0.000990601 7 1 -0.002173584 0.000805169 0.001797510 8 1 0.000643950 0.000365495 -0.001681260 9 6 0.004253329 -0.000186485 -0.001451975 10 6 0.000424626 0.000590977 -0.001588802 11 8 0.000626014 0.000563973 -0.001620532 12 8 0.000197131 0.000593702 0.000050080 13 8 0.000594123 0.000371128 -0.000598851 14 8 0.002917357 -0.000981631 0.000930058 15 6 0.001183185 -0.000561897 0.000673213 16 1 0.000137556 -0.000121610 0.000073436 17 1 0.000070791 -0.000054178 0.000042247 18 1 0.000078482 -0.000049990 0.000049691 19 6 0.000161358 0.000233814 -0.000031912 20 1 0.000010432 0.000046594 -0.000004127 21 1 0.000008363 0.000027797 -0.000002753 22 1 0.000007700 0.000002815 0.000006206 ------------------------------------------------------------------- Cartesian Forces: Max 0.014331068 RMS 0.002988571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001753 at pt 14 Maximum DWI gradient std dev = 0.007013223 at pt 16 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 0.52041 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518615 2.021551 0.130398 2 6 0 0.567101 0.940043 -0.753089 3 6 0 -1.565731 1.366934 -0.371278 4 6 0 -0.819385 2.466269 0.068407 5 1 0 1.307874 2.336840 0.797045 6 1 0 0.178065 0.972436 -1.777686 7 1 0 -2.374091 1.495308 -1.098232 8 1 0 -1.192362 3.471099 0.186685 9 6 0 1.361785 -0.270359 -0.471579 10 6 0 -1.622980 0.070145 0.353945 11 8 0 -1.342071 -0.183459 1.503823 12 8 0 1.078666 -1.427773 -0.678967 13 8 0 -2.199806 -0.862312 -0.482014 14 8 0 2.556227 0.108056 0.091962 15 6 0 3.463895 -0.960352 0.465942 16 1 0 4.397189 -0.424190 0.666249 17 1 0 3.073922 -1.454348 1.361727 18 1 0 3.568933 -1.675084 -0.357259 19 6 0 -2.218591 -2.236537 -0.003980 20 1 0 -2.546668 -2.276386 1.039561 21 1 0 -2.930732 -2.717624 -0.680860 22 1 0 -1.204241 -2.641815 -0.117245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397341 0.000000 3 C 2.241584 2.208391 0.000000 4 C 1.411333 2.219587 1.399605 0.000000 5 H 1.080164 2.214205 3.250123 2.252308 0.000000 6 H 2.203951 1.096447 2.274739 2.575753 3.125268 7 H 3.186567 3.012981 1.094709 2.172769 4.225768 8 H 2.243167 3.222597 2.208673 1.078325 2.812518 9 C 2.515186 1.475074 3.355762 3.540935 2.899966 10 C 2.905922 2.603594 1.486905 2.543365 3.731507 11 O 3.195390 3.162412 2.443307 3.058542 3.724735 12 O 3.586999 2.423580 3.859779 4.395990 4.050119 13 O 4.010178 3.313267 2.320313 3.645268 4.916745 14 O 2.795497 2.315801 4.334732 4.117825 2.650096 15 C 4.204641 3.672731 5.604849 5.499659 3.953420 16 H 4.616505 4.306416 6.311973 5.993731 4.145391 17 H 4.486383 4.060752 5.699940 5.674659 4.220297 18 H 4.817401 4.000820 5.968152 6.048911 4.747667 19 C 5.063760 4.290909 3.680508 4.907077 5.830384 20 H 5.356753 4.822299 4.028212 5.139983 6.016491 21 H 5.917424 5.061479 4.317717 5.647294 6.759999 22 H 4.977604 4.046190 4.033024 5.125925 5.650988 6 7 8 9 10 6 H 0.000000 7 H 2.692313 0.000000 8 H 3.461234 2.636521 0.000000 9 C 2.156768 4.179359 4.577716 0.000000 10 C 2.932873 2.168888 3.432184 3.115486 0.000000 11 O 3.796737 3.264049 3.887551 3.349717 1.210555 12 O 2.789133 4.543315 5.468625 1.209452 3.257231 13 O 3.270984 2.443046 4.498950 3.610463 1.378780 14 O 3.146171 5.258238 5.036958 1.373852 4.187582 15 C 4.423371 6.523725 6.434008 2.402895 5.191412 16 H 5.071921 7.255901 6.829812 3.245303 6.048498 17 H 4.912350 6.665787 6.621324 2.773852 5.039900 18 H 4.530448 6.776426 7.031998 2.618745 5.523368 19 C 4.380354 3.892074 5.802293 4.111398 2.409076 20 H 5.090766 4.338851 5.966165 4.645825 2.613327 21 H 4.948150 4.269994 6.486513 4.945564 3.248491 22 H 4.210777 4.409839 6.120476 3.511957 2.784258 11 12 13 14 15 11 O 0.000000 12 O 3.488963 0.000000 13 O 2.267179 3.332704 0.000000 14 O 4.156328 2.266338 4.887833 0.000000 15 C 4.977758 2.686749 5.743322 1.450936 0.000000 16 H 5.805049 3.718787 6.710499 2.000558 1.094819 17 H 4.597429 2.854153 5.618016 2.078802 1.094780 18 H 5.459536 2.523111 5.827050 2.099276 1.095233 19 C 2.693861 3.461446 1.455116 5.320264 5.842955 20 H 2.459052 4.100796 2.105970 5.711659 6.179632 21 H 3.703873 4.211768 2.003989 6.220003 6.730112 22 H 2.947945 2.645958 2.071434 4.663334 4.995890 16 17 18 19 20 16 H 0.000000 17 H 1.815475 0.000000 18 H 1.816125 1.802408 0.000000 19 C 6.892195 5.521565 5.825416 0.000000 20 H 7.196328 5.689514 6.301844 1.094624 0.000000 21 H 7.795701 6.467140 6.590694 1.093963 1.817153 22 H 6.075174 4.679756 4.875999 1.098174 1.809378 21 22 21 H 0.000000 22 H 1.817740 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963774 0.7541009 0.5515300 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4256827839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000411 -0.000097 0.000251 Rot= 1.000000 0.000006 -0.000039 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155155610883 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.55D-04 Max=8.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.67D-04 Max=2.93D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.77D-05 Max=5.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.38D-06 Max=7.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.45D-06 Max=1.12D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.54D-07 Max=5.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.01D-08 Max=1.13D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.44D-08 Max=1.84D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.22D-09 Max=1.75D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001246692 -0.008391297 -0.000500333 2 6 0.012632528 0.001406649 0.000106267 3 6 -0.017837028 0.009484294 0.009326384 4 6 -0.004969706 -0.002172424 -0.007167487 5 1 -0.000837389 -0.001030379 0.001219982 6 1 -0.001873920 -0.001346680 0.001195281 7 1 -0.002732103 0.001018650 0.002308490 8 1 0.000814140 0.000449853 -0.002109139 9 6 0.005422572 -0.000268528 -0.001847965 10 6 0.000215018 0.000803412 -0.001905743 11 8 0.000840819 0.000720529 -0.002119821 12 8 0.000298388 0.000756300 0.000047287 13 8 0.000769968 0.000490870 -0.000801235 14 8 0.003799986 -0.001263470 0.001193449 15 6 0.001567020 -0.000767405 0.000888719 16 1 0.000179767 -0.000158100 0.000097014 17 1 0.000093752 -0.000071711 0.000056761 18 1 0.000106518 -0.000068349 0.000066692 19 6 0.000225370 0.000305642 -0.000051607 20 1 0.000014461 0.000061534 -0.000006078 21 1 0.000011847 0.000036722 -0.000004637 22 1 0.000011299 0.000003886 0.000007718 ------------------------------------------------------------------- Cartesian Forces: Max 0.017837028 RMS 0.003703904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001903 at pt 19 Maximum DWI gradient std dev = 0.005095943 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 0.69386 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519490 2.015194 0.130026 2 6 0 0.576598 0.941066 -0.752977 3 6 0 -1.579273 1.374107 -0.364091 4 6 0 -0.823112 2.464620 0.062912 5 1 0 1.300478 2.327680 0.808194 6 1 0 0.161253 0.960451 -1.767974 7 1 0 -2.399237 1.504658 -1.077308 8 1 0 -1.185113 3.475597 0.167582 9 6 0 1.365958 -0.270572 -0.472993 10 6 0 -1.622940 0.070777 0.352530 11 8 0 -1.341571 -0.183044 1.502590 12 8 0 1.078855 -1.427343 -0.678946 13 8 0 -2.199359 -0.862024 -0.482490 14 8 0 2.558447 0.107322 0.092653 15 6 0 3.465129 -0.960965 0.466640 16 1 0 4.398860 -0.425658 0.667157 17 1 0 3.074800 -1.455019 1.362262 18 1 0 3.569944 -1.675734 -0.356628 19 6 0 -2.218409 -2.236296 -0.004025 20 1 0 -2.546527 -2.275812 1.039499 21 1 0 -2.930615 -2.717279 -0.680907 22 1 0 -1.204130 -2.641773 -0.117176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391656 0.000000 3 C 2.249433 2.233055 0.000000 4 C 1.417415 2.223978 1.394033 0.000000 5 H 1.080510 2.209967 3.252156 2.254735 0.000000 6 H 2.200732 1.096863 2.274078 2.565861 3.131101 7 H 3.199573 3.046050 1.094560 2.169285 4.233246 8 H 2.244963 3.221010 2.203247 1.078924 2.811808 9 C 2.510950 1.472938 3.375087 3.544079 2.897696 10 C 2.901770 2.611037 1.487993 2.540490 3.721238 11 O 3.190569 3.167108 2.442482 3.058038 3.710303 12 O 3.580277 2.422210 3.874648 4.394906 4.044861 13 O 4.005709 3.321180 2.323534 3.641165 4.908049 14 O 2.792618 2.310399 4.351331 4.122217 2.650372 15 C 4.200907 3.667260 5.620379 5.503329 3.951906 16 H 4.614735 4.300511 6.327771 5.998983 4.147376 17 H 4.482231 4.056657 5.713549 5.678520 4.214738 18 H 4.813008 3.995604 5.984648 6.051237 4.747063 19 C 5.058580 4.297514 3.684176 4.904074 5.819978 20 H 5.351666 4.828580 4.028344 5.137662 6.003756 21 H 5.912456 5.068454 4.320410 5.643307 6.750643 22 H 4.971852 4.051169 4.040915 5.123754 5.641350 6 7 8 9 10 6 H 0.000000 7 H 2.707266 0.000000 8 H 3.447469 2.628392 0.000000 9 C 2.154927 4.206344 4.577345 0.000000 10 C 2.910567 2.168660 3.437833 3.119538 0.000000 11 O 3.776592 3.259274 3.897740 3.352805 1.210880 12 O 2.780204 4.566448 5.466350 1.209530 3.256993 13 O 3.247519 2.448457 4.501805 3.614055 1.378273 14 O 3.152190 5.282043 5.036381 1.372876 4.189614 15 C 4.427294 6.546285 6.434071 2.401264 5.192875 16 H 5.080204 7.278969 6.830089 3.243838 6.050414 17 H 4.911378 6.684031 6.624582 2.773304 5.041466 18 H 4.534373 6.801866 7.030048 2.616404 5.524423 19 C 4.358154 3.896072 5.807140 4.114814 2.409212 20 H 5.068272 4.335264 5.974311 4.649318 2.613698 21 H 4.926161 4.273669 6.489871 4.948751 3.248271 22 H 4.191112 4.420749 6.124024 3.514904 2.784592 11 12 13 14 15 11 O 0.000000 12 O 3.487956 0.000000 13 O 2.266574 3.332397 0.000000 14 O 4.157207 2.267102 4.889493 0.000000 15 C 4.978224 2.687783 5.744307 1.450233 0.000000 16 H 5.805975 3.719918 6.711825 2.000310 1.094812 17 H 4.598037 2.855012 5.618853 2.078326 1.094798 18 H 5.459651 2.524105 5.827763 2.098635 1.095286 19 C 2.693432 3.461485 1.455306 5.321677 5.843851 20 H 2.458871 4.100775 2.106127 5.712846 6.180372 21 H 3.703385 4.211863 2.004015 6.221460 6.731050 22 H 2.947521 2.646214 2.071579 4.664605 4.996792 16 17 18 19 20 16 H 0.000000 17 H 1.815458 0.000000 18 H 1.816020 1.802350 0.000000 19 C 6.893268 5.522246 5.826112 0.000000 20 H 7.197229 5.690097 6.302418 1.094607 0.000000 21 H 7.796794 6.467832 6.591451 1.093961 1.817199 22 H 6.076169 4.680424 4.876715 1.098170 1.809380 21 22 21 H 0.000000 22 H 1.817758 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2976228 0.7529468 0.5509237 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3719299545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000397 -0.000095 0.000259 Rot= 1.000000 0.000005 -0.000038 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157039133897 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.50D-04 Max=8.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.63D-04 Max=2.77D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.69D-05 Max=4.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.41D-06 Max=7.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.47D-06 Max=1.09D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.36D-07 Max=4.98D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=6.48D-08 Max=1.07D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.35D-08 Max=1.74D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.68D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001189149 -0.009474651 -0.000434736 2 6 0.014073055 0.001398867 -0.000089534 3 6 -0.020599533 0.010749011 0.010997985 4 6 -0.005529997 -0.002358490 -0.008399832 5 1 -0.000981501 -0.001161548 0.001378875 6 1 -0.001989815 -0.001505813 0.001340693 7 1 -0.003174313 0.001195158 0.002755762 8 1 0.000958114 0.000501033 -0.002444904 9 6 0.006422898 -0.000360861 -0.002180444 10 6 -0.000170941 0.001037382 -0.002092532 11 8 0.001062639 0.000848224 -0.002572310 12 8 0.000428494 0.000886365 0.000032304 13 8 0.000928215 0.000608273 -0.001005336 14 8 0.004621443 -0.001516221 0.001424640 15 6 0.001943610 -0.000982824 0.001097255 16 1 0.000219506 -0.000191903 0.000119949 17 1 0.000116044 -0.000088682 0.000071344 18 1 0.000135514 -0.000087747 0.000083923 19 6 0.000296832 0.000377246 -0.000076826 20 1 0.000019094 0.000076368 -0.000008447 21 1 0.000015872 0.000045438 -0.000006848 22 1 0.000015623 0.000005374 0.000009019 ------------------------------------------------------------------- Cartesian Forces: Max 0.020599533 RMS 0.004251110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001867 at pt 19 Maximum DWI gradient std dev = 0.004067925 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 0.86732 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520185 2.008954 0.129752 2 6 0 0.585779 0.941930 -0.753033 3 6 0 -1.592911 1.381184 -0.356704 4 6 0 -0.826711 2.463072 0.057297 5 1 0 1.292858 2.318686 0.819107 6 1 0 0.145890 0.948810 -1.758297 7 1 0 -2.424650 1.514220 -1.055468 8 1 0 -1.177633 3.479875 0.148297 9 6 0 1.370271 -0.270824 -0.474449 10 6 0 -1.623197 0.071497 0.351184 11 8 0 -1.341016 -0.182620 1.501284 12 8 0 1.079094 -1.426904 -0.678937 13 8 0 -2.198889 -0.861711 -0.483013 14 8 0 2.560808 0.106553 0.093372 15 6 0 3.466468 -0.961653 0.467394 16 1 0 4.400644 -0.427216 0.668139 17 1 0 3.075751 -1.455744 1.362850 18 1 0 3.571069 -1.676466 -0.355934 19 6 0 -2.218199 -2.236035 -0.004082 20 1 0 -2.546364 -2.275186 1.039424 21 1 0 -2.930477 -2.716907 -0.680966 22 1 0 -1.203995 -2.641721 -0.117105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386417 0.000000 3 C 2.257412 2.257590 0.000000 4 C 1.423236 2.228371 1.388863 0.000000 5 H 1.080819 2.206138 3.254091 2.256940 0.000000 6 H 2.197438 1.097318 2.274827 2.556428 3.136099 7 H 3.212718 3.079231 1.094422 2.166097 4.240409 8 H 2.246451 3.219190 2.198178 1.079498 2.810992 9 C 2.507009 1.470989 3.394619 3.547347 2.895659 10 C 2.897733 2.618497 1.489062 2.537793 3.711090 11 O 3.185619 3.171608 2.441527 3.057661 3.695835 12 O 3.573720 2.420790 3.889576 4.393865 4.039712 13 O 4.001195 3.328725 2.326745 3.637168 4.899260 14 O 2.790089 2.305427 4.368138 4.126714 2.651023 15 C 4.197511 3.662163 5.636075 5.507115 3.950811 16 H 4.613323 4.295054 6.343762 6.004343 4.149832 17 H 4.478346 4.052871 5.727253 5.682499 4.209594 18 H 4.808961 3.990694 6.001326 6.053677 4.746810 19 C 5.053374 4.303799 3.687764 4.901185 5.809531 20 H 5.346502 4.834569 4.028311 5.135452 5.990979 21 H 5.907461 5.075071 4.323029 5.639419 6.741215 22 H 4.966137 4.055891 4.048757 5.121687 5.631733 6 7 8 9 10 6 H 0.000000 7 H 2.724212 0.000000 8 H 3.434110 2.620668 0.000000 9 C 2.152878 4.233838 4.576830 0.000000 10 C 2.889508 2.168513 3.443361 3.124052 0.000000 11 O 3.757112 3.254306 3.907831 3.355946 1.211169 12 O 2.771264 4.590012 5.463846 1.209595 3.257105 13 O 3.225263 2.454328 4.504541 3.617751 1.377746 14 O 3.157516 5.306237 5.035699 1.371938 4.192087 15 C 4.430554 6.569196 6.434025 2.399658 5.194766 16 H 5.087630 7.302372 6.830284 3.242396 6.052755 17 H 4.909941 6.702489 6.627726 2.772790 5.043416 18 H 4.537681 6.827772 7.027964 2.614075 5.525920 19 C 4.336983 3.900314 5.811852 4.118302 2.409345 20 H 5.046744 4.331627 5.982329 4.652882 2.613969 21 H 4.905319 4.277680 6.493093 4.952010 3.248001 22 H 4.172243 4.431972 6.127404 3.517910 2.785063 11 12 13 14 15 11 O 0.000000 12 O 3.486910 0.000000 13 O 2.265953 3.332117 0.000000 14 O 4.158133 2.267912 4.891265 0.000000 15 C 4.978727 2.688882 5.745392 1.449544 0.000000 16 H 5.806946 3.721113 6.713254 2.000066 1.094809 17 H 4.598678 2.855935 5.619778 2.077862 1.094818 18 H 5.459800 2.525183 5.828584 2.098013 1.095339 19 C 2.692970 3.461541 1.455511 5.323168 5.844807 20 H 2.458660 4.100768 2.106292 5.714097 6.181160 21 H 3.702865 4.211980 2.004035 6.223001 6.732054 22 H 2.947055 2.646494 2.071748 4.665946 4.997748 16 17 18 19 20 16 H 0.000000 17 H 1.815444 0.000000 18 H 1.815915 1.802298 0.000000 19 C 6.894403 5.522976 5.826881 0.000000 20 H 7.198178 5.690717 6.303053 1.094592 0.000000 21 H 7.797956 6.468577 6.592289 1.093961 1.817251 22 H 6.077221 4.681136 4.877498 1.098165 1.809382 21 22 21 H 0.000000 22 H 1.817783 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2988435 0.7517457 0.5502900 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3124351480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000381 -0.000091 0.000265 Rot= 1.000000 0.000004 -0.000038 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159142744864 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.44D-04 Max=8.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.59D-04 Max=2.62D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.61D-05 Max=4.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.40D-06 Max=7.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.51D-06 Max=1.10D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.16D-07 Max=4.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.10D-08 Max=9.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.21D-08 Max=1.62D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000953479 -0.010135327 -0.000320691 2 6 0.014809113 0.001241745 -0.000350192 3 6 -0.022641141 0.011570645 0.012343223 4 6 -0.005795335 -0.002413140 -0.009366689 5 1 -0.001096365 -0.001240255 0.001472316 6 1 -0.001972439 -0.001584951 0.001417868 7 1 -0.003499624 0.001334780 0.003131774 8 1 0.001072485 0.000522412 -0.002687518 9 6 0.007244748 -0.000457251 -0.002443743 10 6 -0.000703285 0.001291879 -0.002154786 11 8 0.001288407 0.000943357 -0.002965224 12 8 0.000591110 0.000980725 0.000005335 13 8 0.001063953 0.000723747 -0.001210217 14 8 0.005374042 -0.001739522 0.001619806 15 6 0.002310590 -0.001206097 0.001297383 16 1 0.000256505 -0.000222853 0.000142135 17 1 0.000137389 -0.000104895 0.000085835 18 1 0.000165168 -0.000108037 0.000101302 19 6 0.000375445 0.000450492 -0.000107515 20 1 0.000024424 0.000090961 -0.000011159 21 1 0.000020556 0.000053821 -0.000009306 22 1 0.000020773 0.000007764 0.000010062 ------------------------------------------------------------------- Cartesian Forces: Max 0.022641141 RMS 0.004640665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001719 at pt 67 Maximum DWI gradient std dev = 0.003403398 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 1.04078 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520651 2.002847 0.129572 2 6 0 0.594601 0.942608 -0.753260 3 6 0 -1.606652 1.388161 -0.349104 4 6 0 -0.830156 2.461628 0.051559 5 1 0 1.285017 2.309892 0.829738 6 1 0 0.132086 0.937625 -1.748842 7 1 0 -2.450294 1.524011 -1.032688 8 1 0 -1.169940 3.483916 0.128887 9 6 0 1.374731 -0.271115 -0.475943 10 6 0 -1.623786 0.072324 0.349924 11 8 0 -1.340399 -0.182189 1.499904 12 8 0 1.079397 -1.426460 -0.678943 13 8 0 -2.198395 -0.861368 -0.483591 14 8 0 2.563330 0.105742 0.094122 15 6 0 3.467932 -0.962429 0.468214 16 1 0 4.402561 -0.428878 0.669210 17 1 0 3.076785 -1.456532 1.363500 18 1 0 3.572330 -1.677294 -0.355163 19 6 0 -2.217954 -2.235747 -0.004156 20 1 0 -2.546172 -2.274501 1.039334 21 1 0 -2.930313 -2.716502 -0.681039 22 1 0 -1.203829 -2.641652 -0.117033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381653 0.000000 3 C 2.265477 2.281967 0.000000 4 C 1.428721 2.232730 1.384127 0.000000 5 H 1.081094 2.202730 3.255918 2.258881 0.000000 6 H 2.194110 1.097784 2.277160 2.547535 3.140293 7 H 3.225933 3.112474 1.094292 2.163230 4.247209 8 H 2.247590 3.217146 2.193486 1.080049 2.810042 9 C 2.503399 1.469229 3.414371 3.550728 2.893864 10 C 2.893801 2.625957 1.490088 2.535280 3.701090 11 O 3.180519 3.175868 2.440435 3.057421 3.681358 12 O 3.567357 2.419305 3.904580 4.392863 4.034690 13 O 3.996612 3.335847 2.329942 3.633286 4.890387 14 O 2.787975 2.300934 4.385180 4.131314 2.652073 15 C 4.194521 3.657485 5.651963 5.511019 3.950178 16 H 4.612344 4.290100 6.359971 6.009812 4.152795 17 H 4.474785 4.049418 5.741069 5.686594 4.204912 18 H 4.805325 3.986131 6.018214 6.056235 4.746940 19 C 5.048120 4.309706 3.691259 4.898410 5.799053 20 H 5.341233 4.840210 4.028095 5.133354 5.978176 21 H 5.902415 5.081272 4.325566 5.635636 6.731723 22 H 4.960445 4.060303 4.056540 5.119719 5.622145 6 7 8 9 10 6 H 0.000000 7 H 2.743248 0.000000 8 H 3.421218 2.613387 0.000000 9 C 2.150695 4.261837 4.576180 0.000000 10 C 2.869957 2.168440 3.448738 3.129075 0.000000 11 O 3.738522 3.249156 3.917789 3.359138 1.211420 12 O 2.762423 4.614015 5.461126 1.209650 3.257624 13 O 3.204431 2.460690 4.507144 3.621558 1.377209 14 O 3.162198 5.330818 5.034935 1.371045 4.195055 15 C 4.433217 6.592457 6.433893 2.398091 5.197143 16 H 5.094238 7.326107 6.830422 3.240991 6.055576 17 H 4.908148 6.721157 6.630759 2.772319 5.045800 18 H 4.540421 6.854151 7.025775 2.611775 5.527922 19 C 4.317049 3.904823 5.816406 4.121862 2.409481 20 H 5.026404 4.327951 5.990183 4.656511 2.614128 21 H 4.885810 4.282059 6.496159 4.955339 3.247684 22 H 4.154359 4.443518 6.130596 3.520970 2.785691 11 12 13 14 15 11 O 0.000000 12 O 3.485827 0.000000 13 O 2.265325 3.331878 0.000000 14 O 4.159113 2.268772 4.893167 0.000000 15 C 4.979277 2.690054 5.746600 1.448875 0.000000 16 H 5.807968 3.722379 6.714806 1.999828 1.094810 17 H 4.599355 2.856927 5.620809 2.077416 1.094839 18 H 5.459992 2.526354 5.829536 2.097416 1.095390 19 C 2.692470 3.461619 1.455733 5.324744 5.845833 20 H 2.458410 4.100780 2.106465 5.715416 6.182002 21 H 3.702308 4.212124 2.004049 6.224633 6.733134 22 H 2.946539 2.646801 2.071941 4.667360 4.998765 16 17 18 19 20 16 H 0.000000 17 H 1.815433 0.000000 18 H 1.815810 1.802250 0.000000 19 C 6.895608 5.523759 5.827732 0.000000 20 H 7.199180 5.691379 6.303756 1.094577 0.000000 21 H 7.799195 6.469381 6.593217 1.093962 1.817310 22 H 6.078335 4.681895 4.878359 1.098157 1.809384 21 22 21 H 0.000000 22 H 1.817816 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3000355 0.7504932 0.5496270 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2463935383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000363 -0.000086 0.000271 Rot= 1.000000 0.000003 -0.000037 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161395302738 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.25D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.38D-04 Max=7.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.54D-04 Max=2.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.51D-05 Max=4.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.34D-06 Max=7.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.52D-06 Max=1.08D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=3.07D-07 Max=3.94D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=5.68D-08 Max=8.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.09D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.78D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566875 -0.010440443 -0.000193240 2 6 0.014945920 0.000969955 -0.000637631 3 6 -0.024017573 0.012019454 0.013380875 4 6 -0.005821860 -0.002371802 -0.010085038 5 1 -0.001182791 -0.001274010 0.001508591 6 1 -0.001852307 -0.001593408 0.001427240 7 1 -0.003714202 0.001439843 0.003434341 8 1 0.001155682 0.000518864 -0.002843135 9 6 0.007887409 -0.000550511 -0.002636248 10 6 -0.001343893 0.001561158 -0.002106866 11 8 0.001512693 0.001005115 -0.003290429 12 8 0.000788126 0.001039782 -0.000032481 13 8 0.001173172 0.000838911 -0.001413171 14 8 0.006051537 -0.001934577 0.001776208 15 6 0.002664629 -0.001433888 0.001487574 16 1 0.000290510 -0.000250851 0.000163441 17 1 0.000157516 -0.000120149 0.000100033 18 1 0.000195045 -0.000128943 0.000118679 19 6 0.000460159 0.000527127 -0.000143356 20 1 0.000030507 0.000105101 -0.000014222 21 1 0.000026021 0.000061686 -0.000011913 22 1 0.000026825 0.000011586 0.000010747 ------------------------------------------------------------------- Cartesian Forces: Max 0.024017573 RMS 0.004892933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001528 at pt 67 Maximum DWI gradient std dev = 0.002944620 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 1.21424 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520847 1.996881 0.129469 2 6 0 0.603022 0.943082 -0.753650 3 6 0 -1.620486 1.395040 -0.341281 4 6 0 -0.833433 2.460284 0.045694 5 1 0 1.276960 2.301323 0.840039 6 1 0 0.119910 0.926999 -1.739790 7 1 0 -2.476099 1.534040 -1.008968 8 1 0 -1.162067 3.487700 0.109415 9 6 0 1.379338 -0.271446 -0.477472 10 6 0 -1.624738 0.073274 0.348765 11 8 0 -1.339710 -0.181755 1.498453 12 8 0 1.079779 -1.426014 -0.678966 13 8 0 -2.197879 -0.860988 -0.484233 14 8 0 2.566029 0.104883 0.094902 15 6 0 3.469537 -0.963306 0.469107 16 1 0 4.404624 -0.430656 0.670381 17 1 0 3.077910 -1.457390 1.364221 18 1 0 3.573744 -1.678234 -0.354305 19 6 0 -2.217668 -2.235425 -0.004248 20 1 0 -2.545943 -2.273747 1.039226 21 1 0 -2.930116 -2.716062 -0.681128 22 1 0 -1.203625 -2.641554 -0.116960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377369 0.000000 3 C 2.273571 2.306144 0.000000 4 C 1.433818 2.237020 1.379836 0.000000 5 H 1.081342 2.199740 3.257615 2.260533 0.000000 6 H 2.190783 1.098238 2.281198 2.539247 3.143731 7 H 3.239128 3.145697 1.094167 2.160692 4.253587 8 H 2.248364 3.214887 2.189178 1.080576 2.808942 9 C 2.500139 1.467658 3.434337 3.554210 2.892310 10 C 2.889963 2.633401 1.491056 2.532949 3.691260 11 O 3.175255 3.179849 2.439209 3.057318 3.666899 12 O 3.561206 2.417746 3.919670 4.391905 4.029801 13 O 3.991932 3.342500 2.333127 3.629516 4.881436 14 O 2.786328 2.296958 4.402461 4.136022 2.653540 15 C 4.191996 3.653266 5.668055 5.515051 3.950036 16 H 4.611860 4.285697 6.376408 6.015398 4.156294 17 H 4.471597 4.046321 5.755000 5.690808 4.200728 18 H 4.802155 3.981955 6.035330 6.058922 4.747478 19 C 5.042794 4.315184 3.694658 4.895742 5.788552 20 H 5.335834 4.845449 4.027688 5.131359 5.965361 21 H 5.897292 5.087010 4.328024 5.631954 6.722171 22 H 4.954757 4.064353 4.064256 5.117836 5.612591 6 7 8 9 10 6 H 0.000000 7 H 2.764392 0.000000 8 H 3.408843 2.606577 0.000000 9 C 2.148459 4.290299 4.575408 0.000000 10 C 2.852140 2.168431 3.453933 3.134641 0.000000 11 O 3.721027 3.243839 3.927580 3.362372 1.211636 12 O 2.753791 4.638437 5.458205 1.209695 3.258606 13 O 3.185194 2.467572 4.509591 3.625478 1.376672 14 O 3.166302 5.355752 5.034119 1.370208 4.198568 15 C 4.435366 6.616043 6.433706 2.396583 5.200059 16 H 5.100091 7.350143 6.830538 3.239640 6.058926 17 H 4.906114 6.740008 6.633691 2.771902 5.048661 18 H 4.542662 6.880981 7.023518 2.609528 5.530488 19 C 4.298523 3.909619 5.820771 4.125483 2.409622 20 H 5.007442 4.324260 5.997827 4.660194 2.614166 21 H 4.867783 4.286838 6.499047 4.958732 3.247321 22 H 4.137618 4.455385 6.133573 3.524071 2.786490 11 12 13 14 15 11 O 0.000000 12 O 3.484718 0.000000 13 O 2.264697 3.331699 0.000000 14 O 4.160158 2.269682 4.895215 0.000000 15 C 4.979882 2.691303 5.747950 1.448234 0.000000 16 H 5.809048 3.723717 6.716500 1.999602 1.094813 17 H 4.600069 2.857993 5.621960 2.076991 1.094860 18 H 5.460237 2.527623 5.830644 2.096851 1.095440 19 C 2.691929 3.461727 1.455972 5.326409 5.846936 20 H 2.458113 4.100816 2.106648 5.716807 6.182903 21 H 3.701712 4.212302 2.004056 6.226361 6.734297 22 H 2.945961 2.647135 2.072159 4.668843 4.999844 16 17 18 19 20 16 H 0.000000 17 H 1.815425 0.000000 18 H 1.815707 1.802207 0.000000 19 C 6.896889 5.524600 5.828676 0.000000 20 H 7.200237 5.692081 6.304533 1.094564 0.000000 21 H 7.800518 6.470246 6.594247 1.093965 1.817374 22 H 6.079510 4.682701 4.879301 1.098147 1.809382 21 22 21 H 0.000000 22 H 1.817858 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011971 0.7491858 0.5489340 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1732384374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000343 -0.000080 0.000275 Rot= 1.000000 0.000002 -0.000036 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163736203104 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.33D-04 Max=7.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.50D-04 Max=2.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.40D-05 Max=4.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.29D-06 Max=6.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.52D-06 Max=1.03D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.96D-07 Max=3.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=5.26D-08 Max=7.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=9.91D-09 Max=1.31D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069691 -0.010469413 -0.000085014 2 6 0.014609608 0.000623644 -0.000919267 3 6 -0.024804746 0.012175178 0.014141735 4 6 -0.005680430 -0.002269711 -0.010580377 5 1 -0.001243359 -0.001272262 0.001498206 6 1 -0.001662147 -0.001545048 0.001376483 7 1 -0.003828636 0.001513902 0.003664961 8 1 0.001207821 0.000495858 -0.002922298 9 6 0.008357306 -0.000633739 -0.002759198 10 6 -0.002051975 0.001836606 -0.001967750 11 8 0.001728659 0.001034809 -0.003544143 12 8 0.001019609 0.001066159 -0.000079474 13 8 0.001252923 0.000956324 -0.001610146 14 8 0.006649049 -0.002103605 0.001892135 15 6 0.003001494 -0.001661921 0.001666112 16 1 0.000321275 -0.000275797 0.000183705 17 1 0.000176151 -0.000134243 0.000113719 18 1 0.000224625 -0.000150097 0.000135851 19 6 0.000549559 0.000608632 -0.000183979 20 1 0.000037342 0.000118541 -0.000017604 21 1 0.000032360 0.000068842 -0.000014596 22 1 0.000033821 0.000017341 0.000010939 ------------------------------------------------------------------- Cartesian Forces: Max 0.024804746 RMS 0.005032156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001299 at pt 45 Maximum DWI gradient std dev = 0.002642861 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.38769 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520742 1.991060 0.129421 2 6 0 0.611012 0.943341 -0.754193 3 6 0 -1.634388 1.401824 -0.333232 4 6 0 -0.836544 2.459033 0.039706 5 1 0 1.268695 2.292994 0.849969 6 1 0 0.109386 0.917009 -1.731304 7 1 0 -2.501968 1.544309 -0.984336 8 1 0 -1.154066 3.491208 0.089951 9 6 0 1.384087 -0.271815 -0.479026 10 6 0 -1.626079 0.074363 0.347724 11 8 0 -1.338946 -0.181322 1.496933 12 8 0 1.080259 -1.425571 -0.679011 13 8 0 -2.197345 -0.860564 -0.484945 14 8 0 2.568917 0.103973 0.095710 15 6 0 3.471297 -0.964294 0.470082 16 1 0 4.406847 -0.432560 0.671663 17 1 0 3.079136 -1.458323 1.365018 18 1 0 3.575329 -1.679298 -0.353348 19 6 0 -2.217337 -2.235061 -0.004363 20 1 0 -2.545670 -2.272920 1.039096 21 1 0 -2.929877 -2.715585 -0.681233 22 1 0 -1.203375 -2.641412 -0.116890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373548 0.000000 3 C 2.281629 2.330072 0.000000 4 C 1.438497 2.241208 1.375982 0.000000 5 H 1.081568 2.197145 3.259147 2.261886 0.000000 6 H 2.187486 1.098666 2.287006 2.531619 3.146474 7 H 3.252201 3.178800 1.094045 2.158476 4.259472 8 H 2.248774 3.212429 2.185250 1.081078 2.807688 9 C 2.497233 1.466277 3.454492 3.557782 2.890984 10 C 2.886212 2.640818 1.491953 2.530788 3.681615 11 O 3.169822 3.183516 2.437856 3.057351 3.652478 12 O 3.555276 2.416111 3.934849 4.390995 4.025048 13 O 3.987129 3.348647 2.336308 3.625846 4.872408 14 O 2.785185 2.293527 4.419975 4.140846 2.655428 15 C 4.189981 3.649541 5.684351 5.519229 3.950404 16 H 4.611917 4.281885 6.393067 6.021115 4.160341 17 H 4.468817 4.043598 5.769038 5.695146 4.197065 18 H 4.799489 3.978202 6.052675 6.061757 4.748435 19 C 5.037368 4.320191 3.697962 4.893164 5.778027 20 H 5.330283 4.850243 4.027091 5.129451 5.952539 21 H 5.892065 5.092244 4.330410 5.628362 6.712559 22 H 4.949044 4.067998 4.071895 5.116016 5.603062 6 7 8 9 10 6 H 0.000000 7 H 2.787585 0.000000 8 H 3.397024 2.600259 0.000000 9 C 2.146245 4.319152 4.574527 0.000000 10 C 2.836238 2.168480 3.458912 3.140773 0.000000 11 O 3.704796 3.238383 3.937163 3.365637 1.211818 12 O 2.745469 4.663235 5.455110 1.209735 3.260100 13 O 3.167677 2.474995 4.511857 3.629506 1.376144 14 O 3.169906 5.380980 5.033289 1.369438 4.202663 15 C 4.437099 6.639904 6.433504 2.395157 5.203559 16 H 5.105268 7.374420 6.830673 3.238364 6.062846 17 H 4.903961 6.758993 6.636539 2.771550 5.052036 18 H 4.544485 6.908208 7.021241 2.607364 5.533668 19 C 4.281532 3.914717 5.824912 4.129152 2.409771 20 H 4.989998 4.320582 6.005215 4.663915 2.614074 21 H 4.851340 4.292048 6.501731 4.962175 3.246914 22 H 4.122140 4.467557 6.136305 3.527193 2.787468 11 12 13 14 15 11 O 0.000000 12 O 3.483596 0.000000 13 O 2.264081 3.331604 0.000000 14 O 4.161275 2.270639 4.897422 0.000000 15 C 4.980553 2.692630 5.749464 1.447632 0.000000 16 H 5.810192 3.725128 6.718354 1.999394 1.094819 17 H 4.600824 2.859132 5.623249 2.076593 1.094882 18 H 5.460547 2.528994 5.831930 2.096324 1.095486 19 C 2.691339 3.461873 1.456229 5.328164 5.848120 20 H 2.457759 4.100884 2.106842 5.718269 6.183864 21 H 3.701075 4.212521 2.004055 6.228184 6.735546 22 H 2.945309 2.647496 2.072404 4.670388 5.000983 16 17 18 19 20 16 H 0.000000 17 H 1.815420 0.000000 18 H 1.815606 1.802170 0.000000 19 C 6.898249 5.525500 5.829721 0.000000 20 H 7.201349 5.692823 6.305388 1.094551 0.000000 21 H 7.801926 6.471173 6.595385 1.093969 1.817442 22 H 6.080743 4.683551 4.880327 1.098135 1.809376 21 22 21 H 0.000000 22 H 1.817909 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3023285 0.7478210 0.5482107 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0926482765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000321 -0.000073 0.000277 Rot= 1.000000 0.000001 -0.000036 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166116361301 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.27D-04 Max=7.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=2.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.34D-05 Max=4.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.21D-06 Max=6.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.50D-06 Max=9.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.84D-07 Max=3.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.89D-08 Max=6.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=8.94D-09 Max=1.14D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.47D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494844 -0.010298593 -0.000020425 2 6 0.013927424 0.000239932 -0.001172523 3 6 -0.025088426 0.012112890 0.014660564 4 6 -0.005440149 -0.002135984 -0.010880440 5 1 -0.001281638 -0.001244678 0.001452121 6 1 -0.001432156 -0.001455526 0.001277809 7 1 -0.003856057 0.001560968 0.003827443 8 1 0.001230444 0.000458789 -0.002937553 9 6 0.008666248 -0.000702089 -0.002815981 10 6 -0.002788051 0.002108395 -0.001757686 11 8 0.001928940 0.001035206 -0.003726446 12 8 0.001283993 0.001064105 -0.000133621 13 8 0.001301298 0.001079084 -0.001796267 14 8 0.007163348 -0.002249258 0.001967016 15 6 0.003316358 -0.001885364 0.001831124 16 1 0.000348495 -0.000297596 0.000202719 17 1 0.000193033 -0.000146975 0.000126664 18 1 0.000253334 -0.000171078 0.000152572 19 6 0.000642091 0.000696187 -0.000228984 20 1 0.000044881 0.000131041 -0.000021272 21 1 0.000039641 0.000075146 -0.000017325 22 1 0.000041792 0.000025399 0.000010491 ------------------------------------------------------------------- Cartesian Forces: Max 0.025088426 RMS 0.005082225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001071 at pt 45 Maximum DWI gradient std dev = 0.002403850 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.56115 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520312 1.985379 0.129395 2 6 0 0.618545 0.943381 -0.754873 3 6 0 -1.648323 1.408522 -0.324956 4 6 0 -0.839503 2.457864 0.033602 5 1 0 1.260231 2.284911 0.859491 6 1 0 0.100493 0.907711 -1.723522 7 1 0 -2.527783 1.554812 -0.958849 8 1 0 -1.145999 3.494425 0.070565 9 6 0 1.388966 -0.272217 -0.480594 10 6 0 -1.627830 0.075600 0.346816 11 8 0 -1.338102 -0.180894 1.495353 12 8 0 1.080856 -1.425134 -0.679079 13 8 0 -2.196797 -0.860086 -0.485731 14 8 0 2.572002 0.103007 0.096540 15 6 0 3.473226 -0.965404 0.471144 16 1 0 4.409238 -0.434597 0.673066 17 1 0 3.080467 -1.459336 1.365898 18 1 0 3.577100 -1.680500 -0.352282 19 6 0 -2.216954 -2.234647 -0.004504 20 1 0 -2.545345 -2.272013 1.038941 21 1 0 -2.929586 -2.715068 -0.681356 22 1 0 -1.203069 -2.641208 -0.116824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370160 0.000000 3 C 2.289580 2.353694 0.000000 4 C 1.442745 2.245274 1.372543 0.000000 5 H 1.081777 2.194912 3.260469 2.262938 0.000000 6 H 2.184242 1.099059 2.294593 2.524688 3.148591 7 H 3.265049 3.211671 1.093924 2.156561 4.264792 8 H 2.248838 3.209796 2.181688 1.081556 2.806291 9 C 2.494671 1.465079 3.474799 3.561434 2.889862 10 C 2.882540 2.648200 1.492774 2.528783 3.672164 11 O 3.164219 3.186844 2.436391 3.057509 3.638111 12 O 3.549568 2.414402 3.950117 4.390144 4.020424 13 O 3.982176 3.354263 2.339499 3.622258 4.863299 14 O 2.784571 2.290661 4.437699 4.145803 2.657733 15 C 4.188509 3.646338 5.700839 5.523571 3.951292 16 H 4.612549 4.278690 6.409929 6.026983 4.164940 17 H 4.466474 4.041260 5.783170 5.699617 4.193936 18 H 4.797357 3.974906 6.070243 6.064763 4.749817 19 C 5.031816 4.324693 3.701177 4.890653 5.767470 20 H 5.324558 4.854558 4.026313 5.127607 5.939712 21 H 5.886706 5.096949 4.332741 5.624842 6.702878 22 H 4.943275 4.071198 4.079445 5.114230 5.593540 6 7 8 9 10 6 H 0.000000 7 H 2.812703 0.000000 8 H 3.385791 2.594440 0.000000 9 C 2.144123 4.348297 4.573556 0.000000 10 C 2.822376 2.168581 3.463646 3.147482 0.000000 11 O 3.689955 3.232819 3.946505 3.368917 1.211969 12 O 2.737542 4.688350 5.451872 1.209771 3.262153 13 O 3.151947 2.482967 4.513913 3.633636 1.375633 14 O 3.173095 5.406421 5.032487 1.368740 4.207372 15 C 4.438518 6.663968 6.433333 2.393836 5.207679 16 H 5.109864 7.398862 6.830877 3.237181 6.067366 17 H 4.901803 6.778053 6.639326 2.771274 5.055949 18 H 4.545980 6.935760 7.018997 2.605314 5.537502 19 C 4.266145 3.920126 5.828795 4.132850 2.409924 20 H 4.974164 4.316951 6.012299 4.667652 2.613840 21 H 4.836529 4.297711 6.504182 4.965654 3.246465 22 H 4.107989 4.480006 6.138759 3.530310 2.788625 11 12 13 14 15 11 O 0.000000 12 O 3.482476 0.000000 13 O 2.263482 3.331616 0.000000 14 O 4.162474 2.271632 4.899799 0.000000 15 C 4.981298 2.694030 5.751162 1.447078 0.000000 16 H 5.811406 3.726605 6.720383 1.999209 1.094827 17 H 4.601622 2.860340 5.624691 2.076228 1.094903 18 H 5.460933 2.530463 5.833419 2.095844 1.095529 19 C 2.690697 3.462068 1.456504 5.330003 5.849390 20 H 2.457342 4.100992 2.107048 5.719798 6.184887 21 H 3.700395 4.212788 2.004048 6.230100 6.736883 22 H 2.944569 2.647882 2.072674 4.671980 5.002176 16 17 18 19 20 16 H 0.000000 17 H 1.815417 0.000000 18 H 1.815507 1.802138 0.000000 19 C 6.899688 5.526461 5.830874 0.000000 20 H 7.202513 5.693603 6.306325 1.094538 0.000000 21 H 7.803419 6.472160 6.596635 1.093974 1.817515 22 H 6.082027 4.684439 4.881436 1.098121 1.809365 21 22 21 H 0.000000 22 H 1.817969 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3034316 0.7463973 0.5474579 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0045336998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000298 -0.000065 0.000278 Rot= 1.000000 0.000000 -0.000035 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168497586029 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.22D-04 Max=7.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.42D-04 Max=2.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.29D-05 Max=4.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.11D-06 Max=5.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.48D-06 Max=9.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.73D-07 Max=2.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.57D-08 Max=6.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.09D-09 Max=9.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001087345 -0.009992922 -0.000013413 2 6 0.013014965 -0.000151494 -0.001385523 3 6 -0.024956549 0.011895504 0.014971205 4 6 -0.005158642 -0.001991385 -0.011011789 5 1 -0.001301523 -0.001199969 0.001380560 6 1 -0.001187321 -0.001340143 0.001145344 7 1 -0.003810692 0.001584972 0.003926965 8 1 0.001226208 0.000412560 -0.002901687 9 6 0.008830064 -0.000752853 -0.002811527 10 6 -0.003516646 0.002366996 -0.001496198 11 8 0.002106462 0.001009935 -0.003840377 12 8 0.001578142 0.001038160 -0.000192804 13 8 0.001317413 0.001210276 -0.001966323 14 8 0.007592995 -0.002374194 0.002001490 15 6 0.003604119 -0.002099246 0.001980670 16 1 0.000371934 -0.000316122 0.000220263 17 1 0.000207914 -0.000158170 0.000138658 18 1 0.000280603 -0.000191443 0.000168569 19 6 0.000736259 0.000790566 -0.000278043 20 1 0.000053037 0.000142391 -0.000025200 21 1 0.000047895 0.000080536 -0.000020101 22 1 0.000050707 0.000036045 0.000009261 ------------------------------------------------------------------- Cartesian Forces: Max 0.024956549 RMS 0.005064324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000864 at pt 45 Maximum DWI gradient std dev = 0.002222347 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.73460 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519541 1.979831 0.129357 2 6 0 0.625607 0.943200 -0.755677 3 6 0 -1.662253 1.415139 -0.316458 4 6 0 -0.842333 2.456767 0.027394 5 1 0 1.251574 2.277068 0.868578 6 1 0 0.093171 0.899126 -1.716547 7 1 0 -2.553418 1.565536 -0.932587 8 1 0 -1.137936 3.497341 0.051324 9 6 0 1.393958 -0.272647 -0.482162 10 6 0 -1.630004 0.076993 0.346054 11 8 0 -1.337179 -0.180477 1.493718 12 8 0 1.081590 -1.424706 -0.679174 13 8 0 -2.196242 -0.859546 -0.486595 14 8 0 2.575288 0.101980 0.097386 15 6 0 3.475331 -0.966644 0.472299 16 1 0 4.411802 -0.436772 0.674598 17 1 0 3.081906 -1.460430 1.366865 18 1 0 3.579069 -1.681850 -0.351100 19 6 0 -2.216512 -2.234173 -0.004675 20 1 0 -2.544960 -2.271024 1.038757 21 1 0 -2.929234 -2.714512 -0.681500 22 1 0 -1.202696 -2.640921 -0.116769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367165 0.000000 3 C 2.297358 2.376961 0.000000 4 C 1.446570 2.249207 1.369486 0.000000 5 H 1.081974 2.192998 3.261536 2.263697 0.000000 6 H 2.181073 1.099409 2.303917 2.518481 3.150157 7 H 3.277567 3.244194 1.093805 2.154917 4.269477 8 H 2.248590 3.207019 2.178471 1.082011 2.804769 9 C 2.492433 1.464056 3.495212 3.565157 2.888913 10 C 2.878941 2.655543 1.493519 2.526915 3.662902 11 O 3.158452 3.189821 2.434831 3.057782 3.623806 12 O 3.544079 2.412624 3.965471 4.389368 4.015913 13 O 3.977051 3.359335 2.342708 3.618727 4.854098 14 O 2.784500 2.288367 4.455604 4.150910 2.660444 15 C 4.187602 3.643673 5.717499 5.528101 3.952695 16 H 4.613778 4.276129 6.426967 6.033023 4.170083 17 H 4.464587 4.039311 5.797372 5.704233 4.191337 18 H 4.795775 3.972092 6.088021 6.067965 4.751619 19 C 5.026110 4.328665 3.704307 4.888181 5.756864 20 H 5.318642 4.858367 4.025367 5.125798 5.926869 21 H 5.881191 5.101103 4.335034 5.621372 6.693113 22 H 4.937411 4.073919 4.086892 5.112442 5.583992 6 7 8 9 10 6 H 0.000000 7 H 2.839565 0.000000 8 H 3.375161 2.589119 0.000000 9 C 2.142150 4.377622 4.572517 0.000000 10 C 2.810615 2.168727 3.468109 3.154765 0.000000 11 O 3.676580 3.227190 3.955571 3.372196 1.212093 12 O 2.730075 4.713708 5.448529 1.209805 3.264802 13 O 3.138012 2.491487 4.515731 3.637858 1.375148 14 O 3.175956 5.431985 5.031762 1.368123 4.212712 15 C 4.439724 6.688157 6.433243 2.392643 5.212443 16 H 5.113978 7.423379 6.831201 3.236110 6.072505 17 H 4.899742 6.797119 6.642079 2.771083 5.060418 18 H 4.547237 6.963551 7.016844 2.603409 5.542021 19 C 4.252376 3.925852 5.832385 4.136553 2.410081 20 H 4.959968 4.313405 6.019035 4.671379 2.613458 21 H 4.823343 4.303847 6.506374 4.969148 3.245977 22 H 4.095179 4.492693 6.140904 3.533390 2.789955 11 12 13 14 15 11 O 0.000000 12 O 3.481380 0.000000 13 O 2.262910 3.331768 0.000000 14 O 4.163763 2.272652 4.902353 0.000000 15 C 4.982129 2.695497 5.753059 1.446580 0.000000 16 H 5.812695 3.728140 6.722600 1.999053 1.094836 17 H 4.602465 2.861611 5.626298 2.075901 1.094924 18 H 5.461407 2.532027 5.835132 2.095415 1.095567 19 C 2.689996 3.462320 1.456797 5.331920 5.850745 20 H 2.456851 4.101147 2.107267 5.721387 6.185967 21 H 3.699669 4.213112 2.004038 6.232098 6.738304 22 H 2.943729 2.648290 2.072969 4.673599 5.003413 16 17 18 19 20 16 H 0.000000 17 H 1.815415 0.000000 18 H 1.815411 1.802110 0.000000 19 C 6.901203 5.527480 5.832138 0.000000 20 H 7.203723 5.694414 6.307343 1.094526 0.000000 21 H 7.804992 6.473201 6.597997 1.093979 1.817590 22 H 6.083348 4.685355 4.882623 1.098104 1.809347 21 22 21 H 0.000000 22 H 1.818040 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3045102 0.7449141 0.5466767 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.9090102829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000275 -0.000058 0.000277 Rot= 1.000000 -0.000001 -0.000034 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.170851123275 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.17D-04 Max=7.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.38D-04 Max=2.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.23D-05 Max=4.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.00D-06 Max=5.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.45D-06 Max=8.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.63D-07 Max=2.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=4.30D-08 Max=5.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.38D-09 Max=8.53D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001675731 -0.009603020 -0.000067998 2 6 0.011969468 -0.000529453 -0.001555329 3 6 -0.024493722 0.011571520 0.015104229 4 6 -0.004878111 -0.001848748 -0.010998441 5 1 -0.001306745 -0.001145237 0.001292302 6 1 -0.000946423 -0.001212409 0.000992989 7 1 -0.003706823 0.001589497 0.003969519 8 1 0.001198539 0.000361359 -0.002826605 9 6 0.008867320 -0.000785468 -0.002751977 10 6 -0.004207812 0.002604193 -0.001200681 11 8 0.002255015 0.000963094 -0.003891225 12 8 0.001897568 0.000992440 -0.000254935 13 8 0.001301205 0.001352490 -0.002115276 14 8 0.007938486 -0.002480788 0.001997447 15 6 0.003859910 -0.002298775 0.002112912 16 1 0.000391382 -0.000331275 0.000236107 17 1 0.000220577 -0.000167677 0.000149502 18 1 0.000305886 -0.000210768 0.000183567 19 6 0.000830713 0.000892154 -0.000330880 20 1 0.000061692 0.000152426 -0.000029369 21 1 0.000057102 0.000085032 -0.000022986 22 1 0.000060503 0.000049411 0.000007129 ------------------------------------------------------------------- Cartesian Forces: Max 0.024493722 RMS 0.004996016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000686 at pt 45 Maximum DWI gradient std dev = 0.002094357 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.90805 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518422 1.974409 0.129273 2 6 0 0.632193 0.942804 -0.756590 3 6 0 -1.676136 1.421685 -0.307748 4 6 0 -0.845065 2.455730 0.021100 5 1 0 1.242729 2.269451 0.877208 6 1 0 0.087327 0.891246 -1.710446 7 1 0 -2.578743 1.576465 -0.905653 8 1 0 -1.129953 3.499949 0.032291 9 6 0 1.399046 -0.273101 -0.483716 10 6 0 -1.632607 0.078544 0.345453 11 8 0 -1.336179 -0.180074 1.492040 12 8 0 1.082482 -1.424293 -0.679298 13 8 0 -2.195690 -0.858929 -0.487535 14 8 0 2.578775 0.100889 0.098241 15 6 0 3.477618 -0.968020 0.473548 16 1 0 4.414539 -0.439085 0.676266 17 1 0 3.083455 -1.461607 1.367923 18 1 0 3.581245 -1.683356 -0.349794 19 6 0 -2.216007 -2.233628 -0.004882 20 1 0 -2.544507 -2.269950 1.038540 21 1 0 -2.928808 -2.713917 -0.681668 22 1 0 -1.202246 -2.640527 -0.116731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364516 0.000000 3 C 2.304903 2.399827 0.000000 4 C 1.449989 2.253006 1.366774 0.000000 5 H 1.082163 2.191356 3.262300 2.264178 0.000000 6 H 2.177992 1.099718 2.314893 2.513010 3.151247 7 H 3.289660 3.276257 1.093685 2.153513 4.273461 8 H 2.248070 3.204136 2.175575 1.082442 2.803147 9 C 2.490493 1.463198 3.515681 3.568948 2.888100 10 C 2.875406 2.662848 1.494187 2.525161 3.653819 11 O 3.152535 3.192441 2.433195 3.058156 3.609565 12 O 3.538802 2.410784 3.980905 4.388686 4.011500 13 O 3.971732 3.363860 2.345945 3.615226 4.844792 14 O 2.784976 2.286643 4.473656 4.156189 2.663545 15 C 4.187272 3.641555 5.734308 5.532843 3.954603 16 H 4.615612 4.274205 6.444150 6.039257 4.175754 17 H 4.463166 4.037751 5.811622 5.709004 4.189257 18 H 4.794751 3.969774 6.105989 6.071393 4.753828 19 C 5.020226 4.332093 3.707357 4.885717 5.746186 20 H 5.312521 4.861656 4.024267 5.123996 5.913995 21 H 5.875493 5.104699 4.337304 5.617928 6.683245 22 H 4.931414 4.076131 4.094218 5.110617 5.574379 6 7 8 9 10 6 H 0.000000 7 H 2.867952 0.000000 8 H 3.365150 2.584284 0.000000 9 C 2.140368 4.407009 4.571434 0.000000 10 C 2.800960 2.168918 3.472282 3.162609 0.000000 11 O 3.664698 3.221541 3.964337 3.375459 1.212194 12 O 2.723108 4.739235 5.445125 1.209838 3.268078 13 O 3.125826 2.500539 4.517281 3.642161 1.374695 14 O 3.178572 5.457574 5.031165 1.367590 4.218690 15 C 4.440807 6.712384 6.433286 2.391595 5.217863 16 H 5.117708 7.447879 6.831697 3.235167 6.078268 17 H 4.897862 6.816122 6.644830 2.770983 5.065446 18 H 4.548342 6.991485 7.014844 2.601682 5.547244 19 C 4.240181 3.931892 5.835649 4.140237 2.410234 20 H 4.947387 4.309984 6.025382 4.675070 2.612921 21 H 4.811721 4.310463 6.508283 4.972634 3.245451 22 H 4.083668 4.505570 6.142710 3.536397 2.791446 11 12 13 14 15 11 O 0.000000 12 O 3.480331 0.000000 13 O 2.262370 3.332089 0.000000 14 O 4.165151 2.273684 4.905089 0.000000 15 C 4.983053 2.697020 5.755171 1.446146 0.000000 16 H 5.814063 3.729718 6.725015 1.998928 1.094846 17 H 4.603357 2.862936 5.628083 2.075618 1.094943 18 H 5.461984 2.533675 5.837091 2.095044 1.095599 19 C 2.689229 3.462642 1.457108 5.333904 5.852181 20 H 2.456277 4.101359 2.107501 5.723028 6.187101 21 H 3.698895 4.213499 2.004028 6.234168 6.739804 22 H 2.942772 2.648714 2.073287 4.675221 5.004681 16 17 18 19 20 16 H 0.000000 17 H 1.815414 0.000000 18 H 1.815320 1.802087 0.000000 19 C 6.902789 5.528554 5.833515 0.000000 20 H 7.204972 5.695249 6.308439 1.094514 0.000000 21 H 7.806637 6.474288 6.599469 1.093984 1.817666 22 H 6.084691 4.686286 4.883880 1.098085 1.809321 21 22 21 H 0.000000 22 H 1.818119 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3055692 0.7433712 0.5458690 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8063625370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000252 -0.000051 0.000276 Rot= 1.000000 -0.000002 -0.000032 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173155922313 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.12D-04 Max=6.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.34D-04 Max=1.94D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.18D-05 Max=4.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.87D-06 Max=5.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.42D-06 Max=8.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.54D-07 Max=1.97D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=4.09D-08 Max=4.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.82D-09 Max=7.36D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002236165 -0.009165832 -0.000180281 2 6 0.010867547 -0.000880518 -0.001685008 3 6 -0.023777491 0.011176374 0.015086210 4 6 -0.004625601 -0.001714686 -0.010861871 5 1 -0.001300579 -0.001085800 0.001194422 6 1 -0.000722158 -0.001083226 0.000832975 7 1 -0.003558031 0.001577628 0.003961482 8 1 0.001151318 0.000308530 -0.002722722 9 6 0.008797914 -0.000801160 -0.002644502 10 6 -0.004837851 0.002813475 -0.000886019 11 8 0.002369719 0.000898884 -0.003885518 12 8 0.002236726 0.000930232 -0.000318016 13 8 0.001253368 0.001507485 -0.002238596 14 8 0.008202242 -0.002570818 0.001957955 15 6 0.004079521 -0.002479692 0.002226283 16 1 0.000406699 -0.000342997 0.000250041 17 1 0.000230856 -0.000175393 0.000159023 18 1 0.000328692 -0.000228661 0.000197297 19 6 0.000924270 0.001000938 -0.000387303 20 1 0.000070710 0.000161021 -0.000033770 21 1 0.000067202 0.000088732 -0.000026076 22 1 0.000071094 0.000065484 0.000003993 ------------------------------------------------------------------- Cartesian Forces: Max 0.023777491 RMS 0.004891221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.002013414 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.08150 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516950 1.969101 0.129107 2 6 0 0.638310 0.942196 -0.757600 3 6 0 -1.689933 1.428164 -0.298840 4 6 0 -0.847734 2.454742 0.014740 5 1 0 1.233699 2.262041 0.885371 6 1 0 0.082846 0.884036 -1.705251 7 1 0 -2.603637 1.587574 -0.878165 8 1 0 -1.122125 3.502249 0.013520 9 6 0 1.404212 -0.273572 -0.485239 10 6 0 -1.635634 0.080255 0.345023 11 8 0 -1.335108 -0.179692 1.490327 12 8 0 1.083553 -1.423898 -0.679453 13 8 0 -2.195149 -0.858223 -0.488551 14 8 0 2.582461 0.099730 0.099096 15 6 0 3.480088 -0.969536 0.474895 16 1 0 4.417448 -0.441534 0.678071 17 1 0 3.085111 -1.462865 1.369074 18 1 0 3.583634 -1.685025 -0.348359 19 6 0 -2.215433 -2.233001 -0.005128 20 1 0 -2.543976 -2.268789 1.038285 21 1 0 -2.928295 -2.713280 -0.681863 22 1 0 -1.201705 -2.640000 -0.116718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362171 0.000000 3 C 2.312160 2.422260 0.000000 4 C 1.453028 2.256686 1.364366 0.000000 5 H 1.082349 2.189939 3.262719 2.264398 0.000000 6 H 2.175012 1.099984 2.327405 2.508280 3.151933 7 H 3.301246 3.307759 1.093565 2.152314 4.276695 8 H 2.247326 3.201192 2.172971 1.082849 2.801455 9 C 2.488822 1.462491 3.536154 3.572806 2.887383 10 C 2.871929 2.670120 1.494780 2.523503 3.644892 11 O 3.146483 3.194713 2.431507 3.058617 3.595386 12 O 3.533730 2.408890 3.996417 4.388123 4.007164 13 O 3.966200 3.367846 2.349213 3.611727 4.835360 14 O 2.785998 2.285476 4.491820 4.161663 2.667016 15 C 4.187522 3.639981 5.751239 5.537821 3.956999 16 H 4.618052 4.272908 6.461442 6.045706 4.181931 17 H 4.462215 4.036570 5.825894 5.713943 4.187675 18 H 4.794284 3.967960 6.124126 6.075075 4.756429 19 C 5.014139 4.334967 3.710330 4.883230 5.735407 20 H 5.306184 4.864419 4.023029 5.122171 5.901070 21 H 5.869589 5.107731 4.339564 5.614486 6.673248 22 H 4.925242 4.077807 4.101401 5.108715 5.564654 6 7 8 9 10 6 H 0.000000 7 H 2.897625 0.000000 8 H 3.355767 2.579915 0.000000 9 C 2.138806 4.436340 4.570336 0.000000 10 C 2.793360 2.169155 3.476152 3.170992 0.000000 11 O 3.654289 3.215922 3.972784 3.378690 1.212275 12 O 2.716658 4.764853 5.441705 1.209872 3.272003 13 O 3.115299 2.510097 4.518536 3.646537 1.374279 14 O 3.181018 5.483096 5.030748 1.367140 4.225303 15 C 4.441848 6.736564 6.433513 2.390708 5.223939 16 H 5.121145 7.472268 6.832417 3.234361 6.084652 17 H 4.896224 6.834993 6.647611 2.770977 5.071029 18 H 4.549368 7.019468 7.013055 2.600157 5.553175 19 C 4.229470 3.938234 5.838558 4.143874 2.410378 20 H 4.936344 4.306725 6.031309 4.678697 2.612222 21 H 4.801560 4.317556 6.509886 4.976088 3.244889 22 H 4.073369 4.518584 6.144145 3.539292 2.793078 11 12 13 14 15 11 O 0.000000 12 O 3.479356 0.000000 13 O 2.261865 3.332615 0.000000 14 O 4.166648 2.274710 4.908010 0.000000 15 C 4.984081 2.698582 5.757511 1.445783 0.000000 16 H 5.815516 3.731323 6.727636 1.998839 1.094856 17 H 4.604300 2.864301 5.630055 2.075381 1.094960 18 H 5.462675 2.535393 5.839315 2.094735 1.095625 19 C 2.688389 3.463043 1.457437 5.335943 5.853693 20 H 2.455612 4.101637 2.107749 5.724711 6.188280 21 H 3.698070 4.213957 2.004024 6.236294 6.741373 22 H 2.941683 2.649146 2.073625 4.676816 5.005960 16 17 18 19 20 16 H 0.000000 17 H 1.815413 0.000000 18 H 1.815234 1.802069 0.000000 19 C 6.904435 5.529675 5.835003 0.000000 20 H 7.206250 5.696100 6.309609 1.094501 0.000000 21 H 7.808342 6.475410 6.601042 1.093988 1.817741 22 H 6.086035 4.687218 4.885192 1.098064 1.809287 21 22 21 H 0.000000 22 H 1.818206 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3066146 0.7417689 0.5450364 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6970021776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000229 -0.000044 0.000273 Rot= 1.000000 -0.000003 -0.000031 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175396978754 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.08D-04 Max=6.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.31D-04 Max=1.86D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.13D-05 Max=3.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.75D-06 Max=5.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.39D-06 Max=8.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.46D-07 Max=1.92D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.91D-08 Max=4.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.39D-09 Max=6.34D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002752524 -0.008706964 -0.000341232 2 6 0.009765884 -0.001197123 -0.001780686 3 6 -0.022876089 0.010734660 0.014940022 4 6 -0.004415278 -0.001591794 -0.010621409 5 1 -0.001285683 -0.001025276 0.001092278 6 1 -0.000522039 -0.000960607 0.000675041 7 1 -0.003376704 0.001551973 0.003909435 8 1 0.001088581 0.000256599 -0.002598700 9 6 0.008641959 -0.000802519 -0.002497017 10 6 -0.005389457 0.002990524 -0.000564562 11 8 0.002447257 0.000821400 -0.003830321 12 8 0.002589385 0.000853931 -0.000380184 13 8 0.001175194 0.001675934 -0.002332549 14 8 0.008388373 -0.002645369 0.001887096 15 6 0.004259752 -0.002638510 0.002319594 16 1 0.000417844 -0.000351307 0.000261890 17 1 0.000238633 -0.000181262 0.000167091 18 1 0.000348612 -0.000244787 0.000209532 19 6 0.001015916 0.001116498 -0.000447215 20 1 0.000079938 0.000168085 -0.000038404 21 1 0.000078099 0.000091785 -0.000029487 22 1 0.000082348 0.000084129 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876089 RMS 0.004760639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000422 at pt 45 Maximum DWI gradient std dev = 0.001970392 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.25496 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515127 1.963896 0.128826 2 6 0 0.643969 0.941384 -0.758699 3 6 0 -1.703610 1.434582 -0.289752 4 6 0 -0.850377 2.453796 0.008338 5 1 0 1.224488 2.254813 0.893060 6 1 0 0.079597 0.877434 -1.700961 7 1 0 -2.627992 1.598836 -0.850251 8 1 0 -1.114523 3.504246 -0.004940 9 6 0 1.409438 -0.274058 -0.486713 10 6 0 -1.639077 0.082123 0.344774 11 8 0 -1.333973 -0.179335 1.488592 12 8 0 1.084825 -1.423528 -0.679642 13 8 0 -2.194633 -0.857412 -0.489638 14 8 0 2.586343 0.098501 0.099941 15 6 0 3.482741 -0.971194 0.476339 16 1 0 4.420523 -0.444115 0.680017 17 1 0 3.086872 -1.464203 1.370317 18 1 0 3.586239 -1.686862 -0.346791 19 6 0 -2.214784 -2.232279 -0.005422 20 1 0 -2.543359 -2.267543 1.037987 21 1 0 -2.927683 -2.712602 -0.682091 22 1 0 -1.201062 -2.639309 -0.116739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360085 0.000000 3 C 2.319089 2.444235 0.000000 4 C 1.455720 2.260267 1.362227 0.000000 5 H 1.082534 2.188700 3.262756 2.264374 0.000000 6 H 2.172143 1.100211 2.341314 2.504290 3.152284 7 H 3.312258 3.338616 1.093444 2.151289 4.279140 8 H 2.246404 3.198236 2.170633 1.083233 2.799725 9 C 2.487391 1.461922 3.556587 3.576733 2.886723 10 C 2.868501 2.677364 1.495304 2.521918 3.636097 11 O 3.140315 3.196652 2.429788 3.059150 3.581265 12 O 3.528855 2.406950 4.012004 4.387706 4.002885 13 O 3.960438 3.371308 2.352508 3.608199 4.825783 14 O 2.787556 2.284848 4.510063 4.167355 2.670837 15 C 4.188347 3.638941 5.768266 5.543058 3.959859 16 H 4.621087 4.272221 6.478809 6.052390 4.188585 17 H 4.461730 4.035757 5.840163 5.719059 4.186566 18 H 4.794369 3.966648 6.142408 6.079040 4.759402 19 C 5.007826 4.337284 3.713222 4.880686 5.724496 20 H 5.299622 4.866657 4.021667 5.120294 5.888071 21 H 5.863460 5.110203 4.341822 5.611021 6.663095 22 H 4.918852 4.078923 4.108416 5.106696 5.554765 6 7 8 9 10 6 H 0.000000 7 H 2.928338 0.000000 8 H 3.347021 2.575990 0.000000 9 C 2.137477 4.465504 4.569252 0.000000 10 C 2.787721 2.169437 3.479710 3.179886 0.000000 11 O 3.645297 3.210384 3.980900 3.381879 1.212340 12 O 2.710719 4.790491 5.438318 1.209908 3.276591 13 O 3.106302 2.520118 4.519472 3.650977 1.373903 14 O 3.183357 5.508463 5.030558 1.366773 4.232539 15 C 4.442910 6.760618 6.433974 2.389990 5.230660 16 H 5.124372 7.496462 6.833408 3.233700 6.091639 17 H 4.894866 6.853671 6.650454 2.771064 5.077150 18 H 4.550377 7.047407 7.011536 2.598857 5.559811 19 C 4.220112 3.944861 5.841087 4.147439 2.410505 20 H 4.926724 4.303661 6.036789 4.682232 2.611360 21 H 4.792722 4.325112 6.511166 4.979487 3.244294 22 H 4.064151 4.531672 6.145182 3.542034 2.794825 11 12 13 14 15 11 O 0.000000 12 O 3.478482 0.000000 13 O 2.261397 3.333382 0.000000 14 O 4.168264 2.275715 4.911120 0.000000 15 C 4.985221 2.700167 5.760090 1.445493 0.000000 16 H 5.817055 3.732935 6.730468 1.998784 1.094866 17 H 4.605295 2.865690 5.632222 2.075194 1.094974 18 H 5.463493 2.537165 5.841821 2.094489 1.095644 19 C 2.687468 3.463534 1.457783 5.338020 5.855273 20 H 2.454846 4.101991 2.108013 5.726424 6.189495 21 H 3.697190 4.214491 2.004029 6.238458 6.742997 22 H 2.940446 2.649577 2.073981 4.678353 5.007230 16 17 18 19 20 16 H 0.000000 17 H 1.815411 0.000000 18 H 1.815155 1.802056 0.000000 19 C 6.906132 5.530836 5.836598 0.000000 20 H 7.207544 5.696955 6.310846 1.094489 0.000000 21 H 7.810090 6.476554 6.602708 1.093992 1.817815 22 H 6.087357 4.688132 4.886545 1.098043 1.809244 21 22 21 H 0.000000 22 H 1.818301 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3076536 0.7401078 0.5441810 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5814303594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000207 -0.000038 0.000268 Rot= 1.000000 -0.000004 -0.000030 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177563909151 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.04D-04 Max=6.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.28D-04 Max=1.79D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.08D-05 Max=3.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.62D-06 Max=5.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.36D-06 Max=8.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=2.38D-07 Max=1.87D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.77D-08 Max=3.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.06D-09 Max=5.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003215062 -0.008243378 -0.000539093 2 6 0.008703677 -0.001476047 -0.001849242 3 6 -0.021847414 0.010263223 0.014685337 4 6 -0.004251699 -0.001480482 -0.010294760 5 1 -0.001264089 -0.000965868 0.000989700 6 1 -0.000349475 -0.000849785 0.000526239 7 1 -0.003173739 0.001514724 0.003819954 8 1 0.001014281 0.000207326 -0.002461482 9 6 0.008418661 -0.000792755 -0.002318001 10 6 -0.005851335 0.003132926 -0.000246199 11 8 0.002485937 0.000734514 -0.003732683 12 8 0.002948980 0.000765118 -0.000439727 13 8 0.001068471 0.001857409 -0.002394397 14 8 0.008502324 -0.002704820 0.001789702 15 6 0.004398638 -0.002772634 0.002392150 16 1 0.000424885 -0.000356317 0.000271534 17 1 0.000243856 -0.000185282 0.000173608 18 1 0.000365331 -0.000258881 0.000220080 19 6 0.001104769 0.001238000 -0.000510561 20 1 0.000089220 0.000173548 -0.000043281 21 1 0.000089667 0.000094370 -0.000033351 22 1 0.000094116 0.000105094 -0.000005527 ------------------------------------------------------------------- Cartesian Forces: Max 0.021847414 RMS 0.004612338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000328 at pt 33 Maximum DWI gradient std dev = 0.001955008 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.42841 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512956 1.958784 0.128401 2 6 0 0.649190 0.940372 -0.759881 3 6 0 -1.717138 1.440940 -0.280502 4 6 0 -0.853030 2.452883 0.001917 5 1 0 1.215095 2.247746 0.900272 6 1 0 0.077443 0.871362 -1.697551 7 1 0 -2.651715 1.610219 -0.822043 8 1 0 -1.107213 3.505947 -0.023049 9 6 0 1.414708 -0.274553 -0.488123 10 6 0 -1.642917 0.084143 0.344714 11 8 0 -1.332785 -0.179008 1.486845 12 8 0 1.086318 -1.423188 -0.679865 13 8 0 -2.194154 -0.856479 -0.490788 14 8 0 2.590414 0.097199 0.100767 15 6 0 3.485572 -0.972993 0.477878 16 1 0 4.423756 -0.446823 0.682104 17 1 0 3.088731 -1.465617 1.371652 18 1 0 3.589059 -1.688869 -0.345090 19 6 0 -2.214054 -2.231451 -0.005768 20 1 0 -2.542648 -2.266214 1.037640 21 1 0 -2.926958 -2.711878 -0.682360 22 1 0 -1.200302 -2.638426 -0.116805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358223 0.000000 3 C 2.325658 2.465741 0.000000 4 C 1.458098 2.263778 1.360321 0.000000 5 H 1.082721 2.187598 3.262385 2.264126 0.000000 6 H 2.169392 1.100401 2.356473 2.501036 3.152360 7 H 3.322647 3.368758 1.093323 2.150410 4.280775 8 H 2.245350 3.195317 2.168535 1.083594 2.797983 9 C 2.486173 1.461477 3.576937 3.580738 2.886084 10 C 2.865111 2.684588 1.495761 2.520389 3.627403 11 O 3.134052 3.198283 2.428060 3.059742 3.567197 12 O 3.524170 2.404974 4.027665 4.387462 3.998647 13 O 3.954434 3.374269 2.355823 3.604616 4.816041 14 O 2.789641 2.284734 4.528357 4.173287 2.674988 15 C 4.189737 3.638417 5.785361 5.548570 3.963160 16 H 4.624705 4.272117 6.496218 6.059325 4.195689 17 H 4.461705 4.035292 5.854405 5.724359 4.185901 18 H 4.794995 3.965828 6.160812 6.083312 4.762727 19 C 5.001266 4.339045 3.716028 4.878056 5.713421 20 H 5.292829 4.868378 4.020193 5.118340 5.874975 21 H 5.857084 5.112121 4.344083 5.607510 6.652759 22 H 4.912202 4.079457 4.115233 5.104520 5.544661 6 7 8 9 10 6 H 0.000000 7 H 2.959852 0.000000 8 H 3.338923 2.572482 0.000000 9 C 2.136379 4.494403 4.568212 0.000000 10 C 2.783918 2.169770 3.482954 3.189256 0.000000 11 O 3.637636 3.204976 3.988678 3.385018 1.212391 12 O 2.705268 4.816084 5.435013 1.209945 3.281850 13 O 3.098688 2.530552 4.520065 3.655479 1.373571 14 O 3.185640 5.533600 5.030641 1.366484 4.240374 15 C 4.444039 6.784473 6.434711 2.389447 5.238003 16 H 5.127457 7.520384 6.834710 3.233185 6.099203 17 H 4.893806 6.872102 6.653389 2.771236 5.083783 18 H 4.551416 7.075219 7.010335 2.597797 5.567134 19 C 4.211952 3.951744 5.843212 4.150906 2.410604 20 H 4.918387 4.300819 6.041802 4.685651 2.610333 21 H 4.785044 4.333104 6.512105 4.982805 3.243668 22 H 4.055860 4.544771 6.145793 3.544580 2.796657 11 12 13 14 15 11 O 0.000000 12 O 3.477741 0.000000 13 O 2.260964 3.334427 0.000000 14 O 4.170011 2.276679 4.914421 0.000000 15 C 4.986481 2.701752 5.762914 1.445279 0.000000 16 H 5.818686 3.734534 6.733516 1.998763 1.094876 17 H 4.606347 2.867086 5.634590 2.075057 1.094986 18 H 5.464450 2.538971 5.844626 2.094306 1.095657 19 C 2.686457 3.464123 1.458145 5.340119 5.856907 20 H 2.453973 4.102428 2.108291 5.728157 6.190734 21 H 3.696251 4.215105 2.004047 6.240641 6.744658 22 H 2.939045 2.649995 2.074352 4.679798 5.008466 16 17 18 19 20 16 H 0.000000 17 H 1.815409 0.000000 18 H 1.815083 1.802048 0.000000 19 C 6.907864 5.532026 5.838292 0.000000 20 H 7.208840 5.697802 6.312139 1.094478 0.000000 21 H 7.811865 6.477704 6.604451 1.093993 1.817886 22 H 6.088630 4.689008 4.887919 1.098021 1.809192 21 22 21 H 0.000000 22 H 1.818402 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086940 0.7383883 0.5433050 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4602040320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000185 -0.000033 0.000263 Rot= 1.000000 -0.000005 -0.000028 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179649809917 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.43D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.00D-04 Max=6.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=1.72D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.03D-05 Max=3.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.49D-06 Max=5.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.33D-06 Max=8.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=2.32D-07 Max=1.82D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.64D-08 Max=3.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.81D-09 Max=4.77D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003618867 -0.007785928 -0.000761351 2 6 0.007705798 -0.001716917 -0.001896812 3 6 -0.020739061 0.009773489 0.014339254 4 6 -0.004132837 -0.001380254 -0.009898330 5 1 -0.001237281 -0.000908704 0.000889259 6 1 -0.000204951 -0.000753574 0.000391090 7 1 -0.002958408 0.001467749 0.003699469 8 1 0.000932089 0.000161837 -0.002316465 9 6 0.008145539 -0.000775297 -0.002116180 10 6 -0.006217540 0.003240052 0.000061433 11 8 0.002485613 0.000641820 -0.003599328 12 8 0.003308978 0.000664879 -0.000495092 13 8 0.000935354 0.002050405 -0.002422517 14 8 0.008550440 -0.002748916 0.001671038 15 6 0.004495524 -0.002880436 0.002443777 16 1 0.000427997 -0.000358224 0.000278911 17 1 0.000246534 -0.000187500 0.000178520 18 1 0.000378630 -0.000270751 0.000228801 19 6 0.001190065 0.001364204 -0.000577311 20 1 0.000098398 0.000177354 -0.000048416 21 1 0.000101754 0.000096671 -0.000037799 22 1 0.000106231 0.000128042 -0.000011953 ------------------------------------------------------------------- Cartesian Forces: Max 0.020739061 RMS 0.004452334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000255 at pt 33 Maximum DWI gradient std dev = 0.001957447 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 2.60187 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510444 1.953756 0.127807 2 6 0 0.653995 0.939169 -0.761143 3 6 0 -1.730494 1.447238 -0.271114 4 6 0 -0.855728 2.451997 -0.004495 5 1 0 1.205525 2.240817 0.907009 6 1 0 0.076249 0.865732 -1.694977 7 1 0 -2.674734 1.621684 -0.793674 8 1 0 -1.100254 3.507365 -0.040770 9 6 0 1.420009 -0.275057 -0.489455 10 6 0 -1.647133 0.086311 0.344850 11 8 0 -1.331556 -0.178713 1.485098 12 8 0 1.088053 -1.422886 -0.680125 13 8 0 -2.193727 -0.855409 -0.491993 14 8 0 2.594668 0.095823 0.101565 15 6 0 3.488575 -0.974932 0.479510 16 1 0 4.427138 -0.449650 0.684328 17 1 0 3.090680 -1.467101 1.373078 18 1 0 3.592090 -1.691047 -0.343255 19 6 0 -2.213237 -2.230503 -0.006174 20 1 0 -2.541836 -2.264804 1.037236 21 1 0 -2.926105 -2.711106 -0.682678 22 1 0 -1.199414 -2.637317 -0.116929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356550 0.000000 3 C 2.331845 2.486775 0.000000 4 C 1.460196 2.267251 1.358618 0.000000 5 H 1.082911 2.186596 3.261587 2.263670 0.000000 6 H 2.166764 1.100559 2.372731 2.498509 3.152214 7 H 3.332380 3.398135 1.093202 2.149653 4.281596 8 H 2.244207 3.192484 2.166652 1.083933 2.796256 9 C 2.485142 1.461142 3.597171 3.584828 2.885435 10 C 2.861747 2.691798 1.496157 2.518895 3.618781 11 O 3.127719 3.199636 2.426345 3.060381 3.553180 12 O 3.519673 2.402972 4.043403 4.387423 3.994435 13 O 3.948177 3.376755 2.359143 3.600948 4.806115 14 O 2.792238 2.285106 4.546673 4.179478 2.679450 15 C 4.191679 3.638385 5.802501 5.554374 3.966876 16 H 4.628884 4.272565 6.513638 6.066523 4.203211 17 H 4.462128 4.035154 5.868599 5.729849 4.185652 18 H 4.796148 3.965485 6.179315 6.087911 4.766383 19 C 4.994438 4.340256 3.718738 4.875309 5.702152 20 H 5.285803 4.869594 4.018620 5.116285 5.861765 21 H 5.850444 5.113490 4.346343 5.603930 6.642215 22 H 4.905249 4.079386 4.121821 5.102144 5.534291 6 7 8 9 10 6 H 0.000000 7 H 2.991942 0.000000 8 H 3.331483 2.569366 0.000000 9 C 2.135503 4.522953 4.567248 0.000000 10 C 2.781804 2.170155 3.485885 3.199064 0.000000 11 O 3.631205 3.199743 3.996116 3.388104 1.212432 12 O 2.700268 4.841577 5.431835 1.209984 3.287779 13 O 3.092294 2.541332 4.520296 3.660042 1.373284 14 O 3.187908 5.558445 5.031036 1.366265 4.248783 15 C 4.445268 6.808068 6.435761 2.389075 5.245937 16 H 5.130454 7.543971 6.836358 3.232812 6.107312 17 H 4.893042 6.890240 6.656441 2.771486 5.090895 18 H 4.552517 7.102827 7.009499 2.596986 5.575118 19 C 4.204815 3.958848 5.844917 4.154252 2.410667 20 H 4.911171 4.298219 6.046336 4.688933 2.609144 21 H 4.778352 4.341495 6.512692 4.986018 3.243012 22 H 4.048321 4.557811 6.145954 3.546890 2.798542 11 12 13 14 15 11 O 0.000000 12 O 3.477163 0.000000 13 O 2.260563 3.335792 0.000000 14 O 4.171902 2.277588 4.917915 0.000000 15 C 4.987868 2.703316 5.765991 1.445139 0.000000 16 H 5.820411 3.736095 6.736781 1.998774 1.094884 17 H 4.607457 2.868468 5.637164 2.074971 1.094995 18 H 5.465558 2.540786 5.847743 2.094187 1.095664 19 C 2.685348 3.464819 1.458521 5.342224 5.858584 20 H 2.452985 4.102956 2.108581 5.729896 6.191985 21 H 3.695248 4.215802 2.004083 6.242822 6.746339 22 H 2.937463 2.650385 2.074735 4.681117 5.009641 16 17 18 19 20 16 H 0.000000 17 H 1.815406 0.000000 18 H 1.815020 1.802044 0.000000 19 C 6.909617 5.533232 5.840074 0.000000 20 H 7.210126 5.698627 6.313478 1.094466 0.000000 21 H 7.813646 6.478841 6.606254 1.093992 1.817953 22 H 6.089827 4.689822 4.889291 1.097999 1.809132 21 22 21 H 0.000000 22 H 1.818510 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3097441 0.7366113 0.5424103 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3339078251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000165 -0.000029 0.000258 Rot= 1.000000 -0.000006 -0.000027 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.181650386384 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.96D-04 Max=6.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.23D-04 Max=1.66D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.97D-05 Max=3.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.37D-06 Max=5.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.31D-06 Max=8.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=2.26D-07 Max=1.78D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 22 RMS=3.54D-08 Max=3.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.62D-09 Max=4.19D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003962404 -0.007341342 -0.000996070 2 6 0.006786066 -0.001921178 -0.001928082 3 6 -0.019588998 0.009273355 0.013916857 4 6 -0.004052714 -0.001290425 -0.009447418 5 1 -0.001206288 -0.000854176 0.000792582 6 1 -0.000087034 -0.000672862 0.000271995 7 1 -0.002738342 0.001412685 0.003554153 8 1 0.000845287 0.000120749 -0.002167738 9 6 0.007837923 -0.000753313 -0.001900186 10 6 -0.006486740 0.003312712 0.000352560 11 8 0.002447532 0.000546589 -0.003436386 12 8 0.003663157 0.000554060 -0.000544921 13 8 0.000778313 0.002252512 -0.002416399 14 8 0.008539519 -0.002776964 0.001536493 15 6 0.004551006 -0.002961182 0.002474798 16 1 0.000427450 -0.000357311 0.000284023 17 1 0.000246732 -0.000188001 0.000181809 18 1 0.000388390 -0.000280276 0.000235604 19 6 0.001271114 0.001493487 -0.000647430 20 1 0.000107322 0.000179458 -0.000053826 21 1 0.000114197 0.000098853 -0.000042950 22 1 0.000118513 0.000152569 -0.000019468 ------------------------------------------------------------------- Cartesian Forces: Max 0.019588998 RMS 0.004285108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000197 at pt 19 Maximum DWI gradient std dev = 0.001969628 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 2.77532 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507598 1.948802 0.127024 2 6 0 0.658411 0.937780 -0.762482 3 6 0 -1.743659 1.453473 -0.261613 4 6 0 -0.858502 2.451131 -0.010873 5 1 0 1.195782 2.234009 0.913271 6 1 0 0.075886 0.860449 -1.693180 7 1 0 -2.696995 1.633193 -0.765275 8 1 0 -1.093694 3.508512 -0.058074 9 6 0 1.425333 -0.275569 -0.490696 10 6 0 -1.651695 0.088617 0.345186 11 8 0 -1.330299 -0.178454 1.483362 12 8 0 1.090050 -1.422631 -0.680420 13 8 0 -2.193368 -0.854183 -0.493242 14 8 0 2.599098 0.094374 0.102327 15 6 0 3.491739 -0.977007 0.481232 16 1 0 4.430656 -0.452589 0.686688 17 1 0 3.092710 -1.468652 1.374589 18 1 0 3.595327 -1.693393 -0.341288 19 6 0 -2.212329 -2.229420 -0.006648 20 1 0 -2.540914 -2.263319 1.036767 21 1 0 -2.925109 -2.710281 -0.683057 22 1 0 -1.198384 -2.635950 -0.117125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355039 0.000000 3 C 2.337638 2.507340 0.000000 4 C 1.462047 2.270722 1.357091 0.000000 5 H 1.083109 2.185664 3.260353 2.263022 0.000000 6 H 2.164262 1.100688 2.389939 2.496700 3.151891 7 H 3.341440 3.426712 1.093080 2.148999 4.281612 8 H 2.243010 3.189785 2.164964 1.084249 2.794560 9 C 2.484278 1.460908 3.617261 3.589015 2.884752 10 C 2.858397 2.698999 1.496494 2.517421 3.610201 11 O 3.121336 3.200744 2.424663 3.061054 3.539218 12 O 3.515362 2.400954 4.059222 4.387617 3.990243 13 O 3.941658 3.378796 2.362449 3.597172 4.795992 14 O 2.795332 2.285934 4.564991 4.185943 2.684206 15 C 4.194153 3.638816 5.819661 5.560477 3.970982 16 H 4.633604 4.273529 6.531042 6.073992 4.211123 17 H 4.462983 4.035319 5.882724 5.735528 4.185791 18 H 4.797809 3.965596 6.197894 6.092853 4.770348 19 C 4.987325 4.340920 3.721339 4.872415 5.690665 20 H 5.278543 4.870319 4.016958 5.114108 5.848427 21 H 5.843523 5.114320 4.348596 5.600256 6.631440 22 H 4.897952 4.078690 4.128145 5.099530 5.523608 6 7 8 9 10 6 H 0.000000 7 H 3.024403 0.000000 8 H 3.324715 2.566618 0.000000 9 C 2.134833 4.551082 4.566391 0.000000 10 C 2.781223 2.170597 3.488505 3.209273 0.000000 11 O 3.625893 3.194729 4.003214 3.391142 1.212463 12 O 2.695675 4.866926 5.428832 1.210025 3.294375 13 O 3.086961 2.552387 4.520150 3.664668 1.373041 14 O 3.190190 5.582947 5.031777 1.366111 4.257729 15 C 4.446613 6.831351 6.437152 2.388869 5.254425 16 H 5.133406 7.567172 6.838379 3.232574 6.115924 17 H 4.892560 6.908049 6.659629 2.771801 5.098445 18 H 4.553700 7.130165 7.009061 2.596425 5.583731 19 C 4.198525 3.966132 5.846183 4.157453 2.410683 20 H 4.904914 4.295873 6.050385 4.692057 2.607795 21 H 4.772466 4.350237 6.512915 4.989105 3.242329 22 H 4.041351 4.570724 6.145637 3.548921 2.800444 11 12 13 14 15 11 O 0.000000 12 O 3.476783 0.000000 13 O 2.260190 3.337514 0.000000 14 O 4.173950 2.278426 4.921604 0.000000 15 C 4.989389 2.704834 5.769327 1.445073 0.000000 16 H 5.822237 3.737595 6.740267 1.998812 1.094893 17 H 4.608628 2.869813 5.639946 2.074935 1.095000 18 H 5.466825 2.542584 5.851183 2.094130 1.095664 19 C 2.684133 3.465629 1.458908 5.344317 5.860287 20 H 2.451876 4.103582 2.108882 5.731633 6.193232 21 H 3.694176 4.216580 2.004140 6.244980 6.748018 22 H 2.935685 2.650731 2.075127 4.682275 5.010727 16 17 18 19 20 16 H 0.000000 17 H 1.815403 0.000000 18 H 1.814967 1.802044 0.000000 19 C 6.911374 5.534440 5.841932 0.000000 20 H 7.211385 5.699416 6.314847 1.094456 0.000000 21 H 7.815411 6.479946 6.608097 1.093989 1.818015 22 H 6.090917 4.690553 4.890636 1.097978 1.809063 21 22 21 H 0.000000 22 H 1.818621 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3108128 0.7347774 0.5414988 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.2031356211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000146 -0.000027 0.000251 Rot= 1.000000 -0.000006 -0.000025 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183563308138 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.93D-04 Max=6.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.21D-04 Max=1.60D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.92D-05 Max=2.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.25D-06 Max=5.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.28D-06 Max=8.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=2.21D-07 Max=1.74D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.45D-08 Max=3.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.46D-09 Max=3.77D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004246363 -0.006913636 -0.001232652 2 6 0.005950240 -0.002091364 -0.001946189 3 6 -0.018426698 0.008768481 0.013431641 4 6 -0.004003308 -0.001210424 -0.008956238 5 1 -0.001171793 -0.000802238 0.000700637 6 1 0.000006805 -0.000607142 0.000169731 7 1 -0.002519609 0.001351021 0.003389806 8 1 0.000756694 0.000084302 -0.002018363 9 6 0.007508677 -0.000729573 -0.001678235 10 6 -0.006661376 0.003352823 0.000623023 11 8 0.002374115 0.000451786 -0.003249316 12 8 0.004005850 0.000433600 -0.000588056 13 8 0.000600043 0.002460583 -0.002376640 14 8 0.008476457 -0.002788022 0.001391290 15 6 0.004566784 -0.003014942 0.002485986 16 1 0.000423588 -0.000353917 0.000286925 17 1 0.000244571 -0.000186903 0.000183490 18 1 0.000394586 -0.000287396 0.000240450 19 6 0.001347287 0.001623878 -0.000720840 20 1 0.000115853 0.000179817 -0.000059525 21 1 0.000126820 0.000101047 -0.000048905 22 1 0.000130777 0.000178221 -0.000028021 ------------------------------------------------------------------- Cartesian Forces: Max 0.018426698 RMS 0.004114007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000155 at pt 28 Maximum DWI gradient std dev = 0.001985500 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 2.94878 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504428 1.943913 0.126033 2 6 0 0.662462 0.936209 -0.763897 3 6 0 -1.756623 1.459641 -0.252023 4 6 0 -0.861382 2.450281 -0.017192 5 1 0 1.185872 2.227309 0.919058 6 1 0 0.076236 0.855421 -1.692097 7 1 0 -2.718462 1.644704 -0.736968 8 1 0 -1.087576 3.509404 -0.074930 9 6 0 1.430670 -0.276088 -0.491835 10 6 0 -1.656574 0.091054 0.345726 11 8 0 -1.329030 -0.178234 1.481651 12 8 0 1.092326 -1.422430 -0.680751 13 8 0 -2.193094 -0.852782 -0.494520 14 8 0 2.603696 0.092854 0.103045 15 6 0 3.495056 -0.979211 0.483039 16 1 0 4.434298 -0.455631 0.689178 17 1 0 3.094811 -1.470262 1.376181 18 1 0 3.598759 -1.695905 -0.339192 19 6 0 -2.211323 -2.228191 -0.007200 20 1 0 -2.539875 -2.261767 1.036226 21 1 0 -2.923955 -2.709396 -0.683510 22 1 0 -1.197198 -2.634291 -0.117409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353669 0.000000 3 C 2.343032 2.527443 0.000000 4 C 1.463680 2.274222 1.355718 0.000000 5 H 1.083314 2.184773 3.258685 2.262196 0.000000 6 H 2.161888 1.100792 2.407959 2.495599 3.151428 7 H 3.349823 3.454466 1.092956 2.148436 4.280850 8 H 2.241790 3.187262 2.163450 1.084545 2.792910 9 C 2.483565 1.460762 3.637184 3.593311 2.884015 10 C 2.855045 2.706193 1.496778 2.515948 3.601638 11 O 3.114928 3.201642 2.423034 3.061751 3.525320 12 O 3.511238 2.398932 4.075126 4.388072 3.986068 13 O 3.934871 3.380422 2.365716 3.593261 4.785663 14 O 2.798906 2.287187 4.583291 4.192694 2.689237 15 C 4.197137 3.639680 5.836818 5.566884 3.975451 16 H 4.638839 4.274973 6.548407 6.081736 4.219394 17 H 4.464252 4.035760 5.896761 5.741394 4.186291 18 H 4.799957 3.966136 6.216525 6.098147 4.774601 19 C 4.979910 4.341043 3.723814 4.869347 5.678941 20 H 5.271051 4.870571 4.015214 5.111793 5.834957 21 H 5.836305 5.114615 4.350829 5.596468 6.620420 22 H 4.890271 4.077346 4.134169 5.096635 5.512571 6 7 8 9 10 6 H 0.000000 7 H 3.057053 0.000000 8 H 3.318631 2.564213 0.000000 9 C 2.134346 4.578737 4.565668 0.000000 10 C 2.782016 2.171096 3.490820 3.219842 0.000000 11 O 3.621587 3.189968 4.009977 3.394137 1.212488 12 O 2.691443 4.892093 5.426046 1.210069 3.301628 13 O 3.082532 2.563636 4.519612 3.669366 1.372841 14 O 3.192506 5.607069 5.032889 1.366012 4.267177 15 C 4.448080 6.854279 6.438905 2.388817 5.263422 16 H 5.136345 7.589946 6.840794 3.232462 6.124994 17 H 4.892333 6.925500 6.662968 2.772165 5.106389 18 H 4.554973 7.157176 7.009051 2.596110 5.592929 19 C 4.192906 3.973546 5.846998 4.160491 2.410643 20 H 4.899453 4.293789 6.053945 4.695010 2.606296 21 H 4.767212 4.359274 6.512766 4.992042 3.241620 22 H 4.034769 4.583437 6.144819 3.550634 2.802325 11 12 13 14 15 11 O 0.000000 12 O 3.476632 0.000000 13 O 2.259839 3.339635 0.000000 14 O 4.176167 2.279180 4.925495 0.000000 15 C 4.991051 2.706282 5.772924 1.445075 0.000000 16 H 5.824167 3.739009 6.743975 1.998874 1.094900 17 H 4.609862 2.871098 5.642937 2.074946 1.095002 18 H 5.468262 2.544338 5.854958 2.094130 1.095658 19 C 2.682805 3.466557 1.459302 5.346382 5.861999 20 H 2.450644 4.104312 2.109189 5.733357 6.194462 21 H 3.693032 4.217440 2.004218 6.247095 6.749672 22 H 2.933699 2.651015 2.075523 4.683237 5.011693 16 17 18 19 20 16 H 0.000000 17 H 1.815399 0.000000 18 H 1.814924 1.802050 0.000000 19 C 6.913117 5.535635 5.843851 0.000000 20 H 7.212604 5.700152 6.316233 1.094446 0.000000 21 H 7.817136 6.480997 6.609956 1.093982 1.818070 22 H 6.091871 4.691174 4.891927 1.097958 1.808986 21 22 21 H 0.000000 22 H 1.818736 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3119093 0.7328872 0.5405725 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0684746482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000128 -0.000024 0.000243 Rot= 1.000000 -0.000007 -0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185387739211 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.90D-04 Max=6.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.19D-04 Max=1.55D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.87D-05 Max=2.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.13D-06 Max=4.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=8.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=2.16D-07 Max=1.71D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=3.37D-08 Max=3.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.32D-09 Max=3.69D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004472716 -0.006505114 -0.001462181 2 6 0.005198519 -0.002230606 -0.001952927 3 6 -0.017274381 0.008263194 0.012895849 4 6 -0.003975886 -0.001139853 -0.008437855 5 1 -0.001134329 -0.000752639 0.000613922 6 1 0.000079599 -0.000555009 0.000083935 7 1 -0.002306848 0.001284150 0.003211768 8 1 0.000668658 0.000052481 -0.001870621 9 6 0.007168227 -0.000706223 -0.001457782 10 6 -0.006746854 0.003363039 0.000870070 11 8 0.002268703 0.000360071 -0.003042964 12 8 0.004332068 0.000304653 -0.000623595 13 8 0.000403420 0.002670934 -0.002304852 14 8 0.008367926 -0.002781145 0.001240270 15 6 0.004545451 -0.003042435 0.002478471 16 1 0.000416803 -0.000348409 0.000287722 17 1 0.000240216 -0.000184342 0.000183614 18 1 0.000397278 -0.000292110 0.000243348 19 6 0.001417994 0.001753109 -0.000797399 20 1 0.000123861 0.000178397 -0.000065522 21 1 0.000139452 0.000103341 -0.000055735 22 1 0.000142838 0.000204518 -0.000037536 ------------------------------------------------------------------- Cartesian Forces: Max 0.017274381 RMS 0.003941562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000122 at pt 28 Maximum DWI gradient std dev = 0.002000881 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 3.12224 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500944 1.939082 0.124823 2 6 0 0.666175 0.934462 -0.765387 3 6 0 -1.769376 1.465735 -0.242372 4 6 0 -0.864391 2.449440 -0.023430 5 1 0 1.175808 2.220709 0.924371 6 1 0 0.077190 0.850558 -1.691659 7 1 0 -2.739116 1.656171 -0.708870 8 1 0 -1.081932 3.510055 -0.091314 9 6 0 1.436017 -0.276618 -0.492866 10 6 0 -1.661735 0.093614 0.346472 11 8 0 -1.327765 -0.178054 1.479976 12 8 0 1.094899 -1.422296 -0.681117 13 8 0 -2.192923 -0.851190 -0.495814 14 8 0 2.608453 0.091266 0.103712 15 6 0 3.498511 -0.981539 0.484925 16 1 0 4.438053 -0.458770 0.691793 17 1 0 3.096969 -1.471924 1.377850 18 1 0 3.602374 -1.698576 -0.336971 19 6 0 -2.210214 -2.226802 -0.007840 20 1 0 -2.538714 -2.260157 1.035601 21 1 0 -2.922629 -2.708444 -0.684052 22 1 0 -1.195843 -2.632307 -0.117799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352419 0.000000 3 C 2.348030 2.547097 0.000000 4 C 1.465122 2.277782 1.354478 0.000000 5 H 1.083528 2.183905 3.256591 2.261206 0.000000 6 H 2.159644 1.100874 2.426660 2.495193 3.150856 7 H 3.357540 3.481388 1.092832 2.147952 4.279347 8 H 2.240573 3.184954 2.162093 1.084821 2.791311 9 C 2.482988 1.460698 3.656923 3.597727 2.883212 10 C 2.851677 2.713379 1.497010 2.514459 3.593070 11 O 3.108518 3.202366 2.421476 3.062462 3.511501 12 O 3.507304 2.396918 4.091123 4.388816 3.981912 13 O 3.927814 3.381666 2.368916 3.589193 4.775127 14 O 2.802938 2.288833 4.601557 4.199738 2.694528 15 C 4.200608 3.640943 5.853951 5.573594 3.980258 16 H 4.644564 4.276860 6.565710 6.089757 4.227995 17 H 4.465913 4.036449 5.910691 5.747439 4.187128 18 H 4.802570 3.967076 6.235183 6.103797 4.779122 19 C 4.972179 4.340631 3.726147 4.866079 5.666967 20 H 5.263330 4.870366 4.013398 5.109326 5.821358 21 H 5.828776 5.114381 4.353027 5.592543 6.609142 22 H 4.882167 4.075332 4.139856 5.093420 5.501147 6 7 8 9 10 6 H 0.000000 7 H 3.089736 0.000000 8 H 3.313245 2.562132 0.000000 9 C 2.134020 4.605873 4.565107 0.000000 10 C 2.784026 2.171654 3.492836 3.230732 0.000000 11 O 3.618178 3.185489 4.016409 3.397104 1.212507 12 O 2.687525 4.917052 5.423518 1.210115 3.309525 13 O 3.078864 2.574991 4.518670 3.674146 1.372683 14 O 3.194867 5.630782 5.034391 1.365961 4.277084 15 C 4.449667 6.876820 6.441034 2.388905 5.272880 16 H 5.139291 7.612265 6.843614 3.232463 6.134476 17 H 4.892328 6.942569 6.666466 2.772561 5.114676 18 H 4.556335 7.183811 7.009487 2.596030 5.602668 19 C 4.187792 3.981038 5.847351 4.163348 2.410538 20 H 4.894634 4.291965 6.057020 4.697779 2.604655 21 H 4.762423 4.368542 6.512237 4.994810 3.240889 22 H 4.028399 4.595879 6.143476 3.551991 2.804148 11 12 13 14 15 11 O 0.000000 12 O 3.476746 0.000000 13 O 2.259504 3.342196 0.000000 14 O 4.178570 2.279840 4.929591 0.000000 15 C 4.992860 2.707631 5.776786 1.445142 0.000000 16 H 5.826207 3.740313 6.747906 1.998953 1.094907 17 H 4.611160 2.872297 5.646138 2.075003 1.095002 18 H 5.469877 2.546016 5.859075 2.094186 1.095647 19 C 2.681358 3.467608 1.459700 5.348404 5.863705 20 H 2.449289 4.105152 2.109500 5.735062 6.195659 21 H 3.691813 4.218378 2.004320 6.249145 6.751277 22 H 2.931492 2.651218 2.075920 4.683971 5.012511 16 17 18 19 20 16 H 0.000000 17 H 1.815395 0.000000 18 H 1.814893 1.802059 0.000000 19 C 6.914830 5.536801 5.845812 0.000000 20 H 7.213770 5.700821 6.317617 1.094438 0.000000 21 H 7.818799 6.481973 6.611804 1.093973 1.818119 22 H 6.092658 4.691662 4.893136 1.097940 1.808902 21 22 21 H 0.000000 22 H 1.818853 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3130431 0.7309414 0.5396331 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.9304975140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000111 -0.000023 0.000235 Rot= 1.000000 -0.000007 -0.000021 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187123995777 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.87D-04 Max=5.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.82D-05 Max=2.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.02D-06 Max=4.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=8.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=2.11D-07 Max=1.67D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=3.29D-08 Max=3.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.20D-09 Max=3.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004644237 -0.006116995 -0.001677541 2 6 0.004527532 -0.002342304 -0.001949147 3 6 -0.016148320 0.007761071 0.012320738 4 6 -0.003961871 -0.001078387 -0.007904147 5 1 -0.001094235 -0.000705064 0.000532712 6 1 0.000134477 -0.000514566 0.000013536 7 1 -0.002103447 0.001213399 0.003024848 8 1 0.000583076 0.000025086 -0.001726223 9 6 0.006824739 -0.000684695 -0.001245248 10 6 -0.006750834 0.003346429 0.001092100 11 8 0.002135316 0.000273803 -0.002821594 12 8 0.004637548 0.000168619 -0.000650921 13 8 0.000191469 0.002879523 -0.002203539 14 8 0.008220185 -0.002755589 0.001087712 15 6 0.004490253 -0.003044858 0.002453663 16 1 0.000407514 -0.000341164 0.000286557 17 1 0.000233870 -0.000180466 0.000182253 18 1 0.000396600 -0.000294461 0.000244345 19 6 0.001482688 0.001878698 -0.000876883 20 1 0.000131236 0.000175174 -0.000071820 21 1 0.000151920 0.000105772 -0.000063484 22 1 0.000154520 0.000230973 -0.000047917 ------------------------------------------------------------------- Cartesian Forces: Max 0.016148320 RMS 0.003769715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 28 Maximum DWI gradient std dev = 0.002012820 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 3.29569 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497159 1.934301 0.123385 2 6 0 0.669574 0.932543 -0.766950 3 6 0 -1.781912 1.471747 -0.232689 4 6 0 -0.867548 2.448603 -0.029564 5 1 0 1.165603 2.214207 0.929209 6 1 0 0.078651 0.845779 -1.691799 7 1 0 -2.758953 1.667551 -0.681085 8 1 0 -1.076785 3.510481 -0.107201 9 6 0 1.441371 -0.277159 -0.493786 10 6 0 -1.667142 0.096286 0.347424 11 8 0 -1.326521 -0.177915 1.478351 12 8 0 1.097786 -1.422237 -0.681516 13 8 0 -2.192875 -0.849390 -0.497107 14 8 0 2.613362 0.089615 0.104322 15 6 0 3.502091 -0.983982 0.486884 16 1 0 4.441906 -0.461998 0.694526 17 1 0 3.099171 -1.473632 1.379587 18 1 0 3.606158 -1.701400 -0.334634 19 6 0 -2.208997 -2.225241 -0.008579 20 1 0 -2.537424 -2.258502 1.034881 21 1 0 -2.921114 -2.707419 -0.684702 22 1 0 -1.194307 -2.629967 -0.118312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351275 0.000000 3 C 2.352639 2.566312 0.000000 4 C 1.466398 2.281430 1.353355 0.000000 5 H 1.083752 2.183040 3.254090 2.260064 0.000000 6 H 2.157527 1.100938 2.445921 2.495468 3.150198 7 H 3.364608 3.507478 1.092706 2.147542 4.277151 8 H 2.239377 3.182893 2.160877 1.085077 2.789763 9 C 2.482538 1.460708 3.676465 3.602275 2.882338 10 C 2.848279 2.720551 1.497196 2.512940 3.584482 11 O 3.102129 3.202950 2.420005 3.063179 3.497783 12 O 3.503565 2.394922 4.107219 4.389873 3.977784 13 O 3.920488 3.382560 2.372020 3.584947 4.764386 14 O 2.807409 2.290841 4.619772 4.207075 2.700062 15 C 4.204537 3.642570 5.871037 5.580601 3.985379 16 H 4.650751 4.279152 6.582933 6.098049 4.236899 17 H 4.467943 4.037355 5.924496 5.753650 4.188279 18 H 4.805620 3.968385 6.253843 6.109799 4.783889 19 C 4.964119 4.339688 3.728316 4.862586 5.654739 20 H 5.255389 4.869722 4.011519 5.106698 5.807642 21 H 5.820924 5.113621 4.355172 5.588462 6.597603 22 H 4.873605 4.072623 4.145168 5.089845 5.489308 6 7 8 9 10 6 H 0.000000 7 H 3.122314 0.000000 8 H 3.308568 2.560356 0.000000 9 C 2.133830 4.632461 4.564732 0.000000 10 C 2.787107 2.172269 3.494558 3.241906 0.000000 11 O 3.615565 3.181316 4.022513 3.400059 1.212521 12 O 2.683878 4.941783 5.421283 1.210164 3.318050 13 O 3.075828 2.586364 4.517317 3.679022 1.372563 14 O 3.197279 5.654070 5.036293 1.365950 4.287407 15 C 4.451362 6.898946 6.443543 2.389117 5.282746 16 H 5.142258 7.634111 6.846846 3.232563 6.144317 17 H 4.892506 6.959239 6.670122 2.772972 5.123255 18 H 4.557776 7.210027 7.010377 2.596169 5.612894 19 C 4.183028 3.988551 5.847233 4.166009 2.410359 20 H 4.890316 4.290396 6.059618 4.700357 2.602885 21 H 4.757946 4.377975 6.511323 4.997388 3.240137 22 H 4.022076 4.607981 6.141583 3.552955 2.805876 11 12 13 14 15 11 O 0.000000 12 O 3.477158 0.000000 13 O 2.259177 3.345237 0.000000 14 O 4.181172 2.280397 4.933899 0.000000 15 C 4.994822 2.708858 5.780916 1.445270 0.000000 16 H 5.828364 3.741483 6.752065 1.999048 1.094913 17 H 4.612525 2.873383 5.649549 2.075102 1.094998 18 H 5.471676 2.547586 5.863540 2.094293 1.095632 19 C 2.679789 3.468785 1.460098 5.350368 5.865384 20 H 2.447814 4.106106 2.109809 5.736740 6.196810 21 H 3.690517 4.219390 2.004444 6.251110 6.752808 22 H 2.929057 2.651320 2.076314 4.684446 5.013151 16 17 18 19 20 16 H 0.000000 17 H 1.815392 0.000000 18 H 1.814873 1.802073 0.000000 19 C 6.916494 5.537921 5.847798 0.000000 20 H 7.214868 5.701408 6.318982 1.094431 0.000000 21 H 7.820374 6.482850 6.613615 1.093960 1.818160 22 H 6.093250 4.691989 4.894231 1.097925 1.808813 21 22 21 H 0.000000 22 H 1.818972 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3142233 0.7289408 0.5386822 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.7897554675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000095 -0.000023 0.000225 Rot= 1.000000 -0.000007 -0.000019 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188773292905 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.84D-04 Max=5.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.16D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.77D-05 Max=2.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.92D-06 Max=4.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=8.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=2.07D-07 Max=1.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=3.22D-08 Max=2.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=3.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004764035 -0.005749851 -0.001873310 2 6 0.003931814 -0.002429817 -0.001935132 3 6 -0.015059976 0.007265222 0.011716718 4 6 -0.003953454 -0.001025690 -0.007365706 5 1 -0.001051822 -0.000659264 0.000457125 6 1 0.000174396 -0.000483749 -0.000042938 7 1 -0.001911663 0.001140042 0.002833313 8 1 0.000501435 0.000001833 -0.001586493 9 6 0.006484298 -0.000666010 -0.001045882 10 6 -0.006682604 0.003306361 0.001288382 11 8 0.001978438 0.000195002 -0.002588893 12 8 0.004918842 0.000027366 -0.000669705 13 8 -0.000032666 0.003082145 -0.002075932 14 8 0.008039003 -0.002710941 0.000937262 15 6 0.004404890 -0.003023767 0.002413163 16 1 0.000396137 -0.000332526 0.000283597 17 1 0.000225762 -0.000175423 0.000179507 18 1 0.000392754 -0.000294532 0.000243525 19 6 0.001540856 0.001998035 -0.000958982 20 1 0.000137881 0.000170140 -0.000078416 21 1 0.000164064 0.000108329 -0.000072157 22 1 0.000165649 0.000257096 -0.000059044 ------------------------------------------------------------------- Cartesian Forces: Max 0.015059976 RMS 0.003599982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 27 Maximum DWI gradient std dev = 0.002020524 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 3.46915 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493086 1.929565 0.121713 2 6 0 0.672682 0.930452 -0.768582 3 6 0 -1.794228 1.477667 -0.223001 4 6 0 -0.870867 2.447764 -0.035577 5 1 0 1.155277 2.207806 0.933571 6 1 0 0.080535 0.841012 -1.692450 7 1 0 -2.777978 1.678798 -0.653711 8 1 0 -1.072153 3.510696 -0.122569 9 6 0 1.446730 -0.277716 -0.494594 10 6 0 -1.672759 0.099062 0.348582 11 8 0 -1.325315 -0.177816 1.476790 12 8 0 1.101000 -1.422267 -0.681947 13 8 0 -2.192970 -0.847365 -0.498381 14 8 0 2.618413 0.087909 0.104872 15 6 0 3.505783 -0.986531 0.488909 16 1 0 4.445845 -0.465308 0.697370 17 1 0 3.101403 -1.475376 1.381385 18 1 0 3.610094 -1.704367 -0.332186 19 6 0 -2.207667 -2.223497 -0.009429 20 1 0 -2.536001 -2.256817 1.034053 21 1 0 -2.919397 -2.706311 -0.685479 22 1 0 -1.192578 -2.627240 -0.118969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350224 0.000000 3 C 2.356872 2.585101 0.000000 4 C 1.467529 2.285186 1.352335 0.000000 5 H 1.083987 2.182168 3.251206 2.258781 0.000000 6 H 2.155535 1.100985 2.465632 2.496406 3.149473 7 H 3.371057 3.532742 1.092579 2.147200 4.274320 8 H 2.238219 3.181106 2.159788 1.085315 2.788261 9 C 2.482208 1.460784 3.695800 3.606965 2.881392 10 C 2.844837 2.727702 1.497336 2.511376 3.575864 11 O 3.095783 3.203427 2.418635 3.063894 3.484195 12 O 3.500029 2.392958 4.123420 4.391263 3.973697 13 O 3.912896 3.383136 2.374996 3.580505 4.753453 14 O 2.812293 2.293179 4.637922 4.214702 2.705821 15 C 4.208894 3.644526 5.888056 5.587892 3.990788 16 H 4.657370 4.281813 6.600057 6.106605 4.246076 17 H 4.470314 4.038447 5.938158 5.760012 4.189722 18 H 4.809077 3.970026 6.272477 6.116142 4.788879 19 C 4.955723 4.338216 3.730303 4.858847 5.642259 20 H 5.247240 4.868658 4.009586 5.103906 5.793831 21 H 5.812740 5.112337 4.357243 5.584204 6.585806 22 H 4.864551 4.069197 4.150068 5.085874 5.477036 6 7 8 9 10 6 H 0.000000 7 H 3.154672 0.000000 8 H 3.304606 2.558867 0.000000 9 C 2.133753 4.658478 4.564563 0.000000 10 C 2.791118 2.172940 3.495992 3.253325 0.000000 11 O 3.613655 3.177464 4.028295 3.403023 1.212531 12 O 2.680466 4.966273 5.419374 1.210218 3.327186 13 O 3.073311 2.597665 4.515547 3.684010 1.372476 14 O 3.199743 5.676919 5.038598 1.365973 4.298101 15 C 4.453152 6.920636 6.446429 2.389434 5.292967 16 H 5.145255 7.655471 6.850490 3.232748 6.154469 17 H 4.892827 6.975496 6.673931 2.773379 5.132072 18 H 4.559284 7.235790 7.011723 2.596508 5.623553 19 C 4.178474 3.996030 5.846637 4.168461 2.410099 20 H 4.886371 4.289075 6.061751 4.702739 2.601004 21 H 4.753639 4.387504 6.510020 4.999758 3.239368 22 H 4.015648 4.619676 6.139118 3.553492 2.807472 11 12 13 14 15 11 O 0.000000 12 O 3.477902 0.000000 13 O 2.258854 3.348798 0.000000 14 O 4.183988 2.280846 4.938427 0.000000 15 C 4.996942 2.709935 5.785317 1.445452 0.000000 16 H 5.830646 3.742496 6.756453 1.999153 1.094919 17 H 4.613956 2.874329 5.653167 2.075241 1.094991 18 H 5.473666 2.549014 5.868359 2.094447 1.095612 19 C 2.678097 3.470090 1.460489 5.352262 5.867021 20 H 2.446226 4.107177 2.110113 5.738388 6.197900 21 H 3.689145 4.220471 2.004590 6.252972 6.754241 22 H 2.926387 2.651302 2.076702 4.684633 5.013585 16 17 18 19 20 16 H 0.000000 17 H 1.815390 0.000000 18 H 1.814864 1.802090 0.000000 19 C 6.918094 5.538977 5.849788 0.000000 20 H 7.215888 5.701896 6.320309 1.094426 0.000000 21 H 7.821839 6.483607 6.615358 1.093944 1.818194 22 H 6.093617 4.692134 4.895183 1.097913 1.808718 21 22 21 H 0.000000 22 H 1.819091 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3154592 0.7268863 0.5377216 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.6467738526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000081 -0.000023 0.000215 Rot= 1.000000 -0.000008 -0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190337551798 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.81D-04 Max=5.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.41D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.72D-05 Max=2.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.81D-06 Max=4.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.19D-06 Max=8.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=2.03D-07 Max=1.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=3.16D-08 Max=2.91D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.99D-09 Max=3.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004835442 -0.005403817 -0.002045610 2 6 0.003404836 -0.002496360 -0.001910970 3 6 -0.014017008 0.006778568 0.011093474 4 6 -0.003943706 -0.000981324 -0.006831787 5 1 -0.001007391 -0.000615076 0.000387205 6 1 0.000202015 -0.000460544 -0.000087107 7 1 -0.001732890 0.001065304 0.002640820 8 1 0.000424861 -0.000017639 -0.001452482 9 6 0.006151325 -0.000650553 -0.000863602 10 6 -0.006552419 0.003246164 0.001459160 11 8 0.001802722 0.000125381 -0.002348307 12 8 0.005173194 -0.000117070 -0.000679947 13 8 -0.000265751 0.003274569 -0.001925838 14 8 0.007829574 -0.002647259 0.000791882 15 6 0.004293305 -0.002980926 0.002358688 16 1 0.000383074 -0.000322804 0.000279024 17 1 0.000216145 -0.000169358 0.000175491 18 1 0.000385999 -0.000292433 0.000241000 19 6 0.001592037 0.002108488 -0.001043283 20 1 0.000143719 0.000163307 -0.000085298 21 1 0.000175732 0.000110959 -0.000081730 22 1 0.000176068 0.000282423 -0.000070782 ------------------------------------------------------------------- Cartesian Forces: Max 0.014017008 RMS 0.003433556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 27 Maximum DWI gradient std dev = 0.002022776 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 3.64261 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488743 1.924866 0.119806 2 6 0 0.675519 0.928194 -0.770281 3 6 0 -1.806321 1.483486 -0.213339 4 6 0 -0.874359 2.446915 -0.041453 5 1 0 1.144854 2.201508 0.937456 6 1 0 0.082765 0.836195 -1.693549 7 1 0 -2.796207 1.689869 -0.626833 8 1 0 -1.068042 3.510714 -0.137400 9 6 0 1.452094 -0.278292 -0.495293 10 6 0 -1.678549 0.101931 0.349945 11 8 0 -1.324164 -0.177755 1.475305 12 8 0 1.104554 -1.422395 -0.682405 13 8 0 -2.193230 -0.845104 -0.499619 14 8 0 2.623596 0.086157 0.105357 15 6 0 3.509570 -0.989174 0.490992 16 1 0 4.449858 -0.468694 0.700315 17 1 0 3.103649 -1.477149 1.383234 18 1 0 3.614164 -1.707467 -0.329637 19 6 0 -2.206221 -2.221562 -0.010402 20 1 0 -2.534442 -2.255120 1.033105 21 1 0 -2.917463 -2.705115 -0.686406 22 1 0 -1.190645 -2.624097 -0.119790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349258 0.000000 3 C 2.360745 2.603471 0.000000 4 C 1.468532 2.289067 1.351404 0.000000 5 H 1.084234 2.181277 3.247970 2.257367 0.000000 6 H 2.153666 1.101020 2.485689 2.497985 3.148698 7 H 3.376920 3.557191 1.092450 2.146925 4.270917 8 H 2.237107 3.179616 2.158814 1.085535 2.786798 9 C 2.481995 1.460923 3.714919 3.611802 2.880377 10 C 2.841339 2.734822 1.497434 2.509754 3.567211 11 O 3.089503 3.203827 2.417377 3.064600 3.470767 12 O 3.496702 2.391038 4.139729 4.393004 3.969666 13 O 3.905047 3.383424 2.377811 3.575853 4.742344 14 O 2.817563 2.295816 4.655992 4.222609 2.711785 15 C 4.213645 3.646773 5.904983 5.595448 3.996457 16 H 4.664392 4.284808 6.617064 6.115414 4.255498 17 H 4.472996 4.039692 5.951656 5.766504 4.191434 18 H 4.812910 3.971965 6.291054 6.122808 4.794069 19 C 4.946984 4.336219 3.732088 4.854843 5.629537 20 H 5.238897 4.867189 4.007612 5.100949 5.779956 21 H 5.804218 5.110527 4.359221 5.579754 6.573758 22 H 4.854978 4.065030 4.154521 5.081470 5.464319 6 7 8 9 10 6 H 0.000000 7 H 3.186710 0.000000 8 H 3.301364 2.557650 0.000000 9 C 2.133767 4.683911 4.564618 0.000000 10 C 2.795933 2.173661 3.497146 3.264954 0.000000 11 O 3.612365 3.173943 4.033760 3.406020 1.212538 12 O 2.677256 4.990512 5.417820 1.210276 3.336912 13 O 3.071219 2.608803 4.513358 3.689130 1.372418 14 O 3.202256 5.699321 5.041301 1.366023 4.309121 15 C 4.455018 6.941875 6.449682 2.389836 5.303488 16 H 5.148283 7.676338 6.854537 3.233004 6.164880 17 H 4.893250 6.991329 6.677882 2.773762 5.141070 18 H 4.560839 7.261066 7.013517 2.597023 5.634587 19 C 4.174005 4.003419 5.845560 4.170694 2.409753 20 H 4.882688 4.287990 6.063436 4.704925 2.599029 21 H 4.749377 4.397060 6.508325 5.001902 3.238586 22 H 4.008979 4.630899 6.136062 3.553572 2.808902 11 12 13 14 15 11 O 0.000000 12 O 3.479010 0.000000 13 O 2.258529 3.352917 0.000000 14 O 4.187030 2.281181 4.943182 0.000000 15 C 4.999226 2.710838 5.789990 1.445684 0.000000 16 H 5.833060 3.743330 6.761075 1.999266 1.094924 17 H 4.615456 2.875108 5.656991 2.075415 1.094982 18 H 5.475849 2.550265 5.873532 2.094643 1.095589 19 C 2.676284 3.471525 1.460869 5.354073 5.868598 20 H 2.444536 4.108369 2.110407 5.740004 6.198918 21 H 3.687702 4.221612 2.004756 6.254712 6.755551 22 H 2.923482 2.651143 2.077081 4.684506 5.013785 16 17 18 19 20 16 H 0.000000 17 H 1.815389 0.000000 18 H 1.814868 1.802110 0.000000 19 C 6.919613 5.539954 5.851759 0.000000 20 H 7.216821 5.702272 6.321578 1.094424 0.000000 21 H 7.823171 6.484220 6.617004 1.093925 1.818219 22 H 6.093735 4.692071 4.895961 1.097905 1.808619 21 22 21 H 0.000000 22 H 1.819209 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3167593 0.7247790 0.5367528 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.5020499109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000067 -0.000023 0.000204 Rot= 1.000000 -0.000008 -0.000015 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191819246859 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.78D-04 Max=5.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.37D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.67D-05 Max=2.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.72D-06 Max=4.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.17D-06 Max=8.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.99D-07 Max=1.58D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=3.11D-08 Max=2.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.90D-09 Max=3.43D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004861893 -0.005078748 -0.002191902 2 6 0.002939750 -0.002544886 -0.001876800 3 6 -0.013024094 0.006303925 0.010460014 4 6 -0.003926834 -0.000944703 -0.006310285 5 1 -0.000961259 -0.000572451 0.000322953 6 1 0.000219634 -0.000443127 -0.000120594 7 1 -0.001567810 0.000990348 0.002450431 8 1 0.000354180 -0.000033711 -0.001325053 9 6 0.005828791 -0.000638362 -0.000701037 10 6 -0.006371150 0.003169062 0.001605080 11 8 0.001612896 0.000066241 -0.002102779 12 8 0.005398558 -0.000262423 -0.000681951 13 8 -0.000504453 0.003452777 -0.001757379 14 8 0.007596571 -0.002565101 0.000653866 15 6 0.004159540 -0.002918219 0.002292012 16 1 0.000368699 -0.000312246 0.000273028 17 1 0.000205291 -0.000162408 0.000170339 18 1 0.000376640 -0.000288300 0.000236908 19 6 0.001635831 0.002207524 -0.001129277 20 1 0.000148693 0.000154718 -0.000092444 21 1 0.000186786 0.000113573 -0.000092142 22 1 0.000185632 0.000306516 -0.000082985 ------------------------------------------------------------------- Cartesian Forces: Max 0.013024094 RMS 0.003271379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 26 Maximum DWI gradient std dev = 0.002018411 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 3.81607 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484147 1.920200 0.117666 2 6 0 0.678103 0.925767 -0.772039 3 6 0 -1.818188 1.489192 -0.203729 4 6 0 -0.878027 2.446052 -0.047177 5 1 0 1.134360 2.195323 0.940863 6 1 0 0.085274 0.831277 -1.695036 7 1 0 -2.813662 1.700725 -0.600524 8 1 0 -1.064452 3.510550 -0.151678 9 6 0 1.457464 -0.278891 -0.495887 10 6 0 -1.684477 0.104885 0.351512 11 8 0 -1.323087 -0.177729 1.473912 12 8 0 1.108460 -1.422633 -0.682887 13 8 0 -2.193674 -0.842593 -0.500803 14 8 0 2.628902 0.084370 0.105774 15 6 0 3.513436 -0.991900 0.493126 16 1 0 4.453931 -0.472149 0.703353 17 1 0 3.105895 -1.478940 1.385126 18 1 0 3.618346 -1.710685 -0.326998 19 6 0 -2.204655 -2.219430 -0.011513 20 1 0 -2.532743 -2.253433 1.032022 21 1 0 -2.915300 -2.703821 -0.687509 22 1 0 -1.188498 -2.620514 -0.120798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348366 0.000000 3 C 2.364278 2.621430 0.000000 4 C 1.469425 2.293084 1.350552 0.000000 5 H 1.084492 2.180362 3.244419 2.255835 0.000000 6 H 2.151916 1.101044 2.505996 2.500177 3.147883 7 H 3.382234 3.580838 1.092319 2.146715 4.267011 8 H 2.236049 3.178435 2.157942 1.085740 2.785363 9 C 2.481893 1.461117 3.733815 3.616790 2.879302 10 C 2.837777 2.741898 1.497490 2.508062 3.558526 11 O 3.083310 3.204179 2.416243 3.065292 3.457536 12 O 3.493592 2.389171 4.156151 4.395109 3.965708 13 O 3.896954 3.383456 2.380434 3.570978 4.731083 14 O 2.823187 2.298721 4.673963 4.230778 2.717931 15 C 4.218755 3.649274 5.921794 5.603248 4.002357 16 H 4.671782 4.288103 6.633938 6.124457 4.265134 17 H 4.475955 4.041058 5.964970 5.773100 4.193390 18 H 4.817080 3.974163 6.309542 6.129774 4.799433 19 C 4.937902 4.333700 3.733655 4.850560 5.616590 20 H 5.230381 4.865335 4.005610 5.097834 5.766054 21 H 5.795353 5.108190 4.361085 5.575096 6.561475 22 H 4.844862 4.060101 4.158494 5.076603 5.451153 6 7 8 9 10 6 H 0.000000 7 H 3.218342 0.000000 8 H 3.298837 2.556690 0.000000 9 C 2.133854 4.708752 4.564910 0.000000 10 C 2.801432 2.174428 3.498025 3.276761 0.000000 11 O 3.611621 3.170755 4.038915 3.409077 1.212541 12 O 2.674222 5.014498 5.416643 1.210339 3.347207 13 O 3.069469 2.619694 4.510752 3.694400 1.372384 14 O 3.204813 5.721272 5.044388 1.366097 4.320422 15 C 4.456940 6.962648 6.453285 2.390303 5.314254 16 H 5.151344 7.696712 6.858974 3.233317 6.175501 17 H 4.893735 7.006727 6.681958 2.774104 5.150197 18 H 4.562422 7.285826 7.015742 2.597685 5.645937 19 C 4.169512 4.010666 5.844003 4.172699 2.409318 20 H 4.879169 4.287131 6.064695 4.706917 2.596982 21 H 4.745047 4.406578 6.506240 5.003805 3.237796 22 H 4.001947 4.641595 6.132396 3.553168 2.810137 11 12 13 14 15 11 O 0.000000 12 O 3.480516 0.000000 13 O 2.258200 3.357632 0.000000 14 O 4.190311 2.281401 4.948175 0.000000 15 C 5.001677 2.711540 5.794937 1.445960 0.000000 16 H 5.835613 3.743963 6.765935 1.999386 1.094927 17 H 4.617024 2.875691 5.661016 2.075621 1.094971 18 H 5.478229 2.551306 5.879062 2.094878 1.095565 19 C 2.674358 3.473090 1.461234 5.355793 5.870098 20 H 2.442762 4.109684 2.110685 5.741588 6.199852 21 H 3.686194 4.222808 2.004938 6.256315 6.756717 22 H 2.920345 2.650826 2.077447 4.684044 5.013728 16 17 18 19 20 16 H 0.000000 17 H 1.815390 0.000000 18 H 1.814882 1.802132 0.000000 19 C 6.921039 5.540836 5.853690 0.000000 20 H 7.217659 5.702523 6.322769 1.094424 0.000000 21 H 7.824348 6.484670 6.618521 1.093902 1.818237 22 H 6.093578 4.691781 4.896535 1.097901 1.808518 21 22 21 H 0.000000 22 H 1.819326 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3181313 0.7226202 0.5357772 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.3560485099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000055 -0.000024 0.000192 Rot= 1.000000 -0.000008 -0.000012 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193221278996 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.75D-04 Max=5.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.62D-05 Max=2.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.63D-06 Max=4.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.15D-06 Max=7.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.96D-07 Max=1.55D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=3.05D-08 Max=2.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.82D-09 Max=3.44D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004846889 -0.004774322 -0.002310826 2 6 0.002529825 -0.002577998 -0.001832960 3 6 -0.012083689 0.005844002 0.009824614 4 6 -0.003898189 -0.000915086 -0.005807735 5 1 -0.000913778 -0.000531436 0.000264342 6 1 0.000229182 -0.000429938 -0.000144941 7 1 -0.001416497 0.000916258 0.002264665 8 1 0.000289952 -0.000046775 -0.001204907 9 6 0.005518547 -0.000629226 -0.000559562 10 6 -0.006149676 0.003078146 0.001727461 11 8 0.001413481 0.000018504 -0.001855156 12 8 0.005593502 -0.000406328 -0.000676317 13 8 -0.000745412 0.003613026 -0.001574891 14 8 0.007344179 -0.002465529 0.000524886 15 6 0.004007619 -0.002837576 0.002214919 16 1 0.000353349 -0.000301042 0.000265798 17 1 0.000193479 -0.000154703 0.000164194 18 1 0.000365020 -0.000282281 0.000231403 19 6 0.001671914 0.002292820 -0.001216368 20 1 0.000152763 0.000144441 -0.000099825 21 1 0.000197106 0.000116065 -0.000103303 22 1 0.000194213 0.000328978 -0.000095491 ------------------------------------------------------------------- Cartesian Forces: Max 0.012083689 RMS 0.003114191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 26 Maximum DWI gradient std dev = 0.002007814 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 3.98952 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479319 1.915561 0.115299 2 6 0 0.680452 0.923174 -0.773852 3 6 0 -1.829829 1.494775 -0.194200 4 6 0 -0.881869 2.445166 -0.052741 5 1 0 1.123828 2.189257 0.943796 6 1 0 0.088002 0.826213 -1.696853 7 1 0 -2.830368 1.711329 -0.574850 8 1 0 -1.061375 3.510215 -0.165393 9 6 0 1.462839 -0.279518 -0.496385 10 6 0 -1.690510 0.107914 0.353279 11 8 0 -1.322099 -0.177732 1.472626 12 8 0 1.112725 -1.422992 -0.683391 13 8 0 -2.194326 -0.839825 -0.501914 14 8 0 2.634317 0.082561 0.106122 15 6 0 3.517366 -0.994693 0.495300 16 1 0 4.458052 -0.475668 0.706474 17 1 0 3.108125 -1.480739 1.387049 18 1 0 3.622619 -1.714007 -0.324281 19 6 0 -2.202966 -2.217097 -0.012775 20 1 0 -2.530903 -2.251782 1.030787 21 1 0 -2.912894 -2.702426 -0.688812 22 1 0 -1.186130 -2.616468 -0.122014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347544 0.000000 3 C 2.367491 2.638983 0.000000 4 C 1.470222 2.297239 1.349770 0.000000 5 H 1.084762 2.179418 3.240591 2.254196 0.000000 6 H 2.150280 1.101058 2.526464 2.502951 3.147039 7 H 3.387041 3.603699 1.092185 2.146570 4.262672 8 H 2.235050 3.177572 2.157162 1.085929 2.783944 9 C 2.481902 1.461364 3.752478 3.621930 2.878176 10 C 2.834145 2.748915 1.497507 2.506292 3.549817 11 O 3.077225 3.204506 2.415239 3.065965 3.444540 12 O 3.490708 2.387370 4.172685 4.397587 3.961844 13 O 3.888634 3.383261 2.382835 3.565874 4.719699 14 O 2.829132 2.301864 4.691817 4.239187 2.724233 15 C 4.224181 3.651992 5.938465 5.611262 4.008455 16 H 4.679505 4.291664 6.650662 6.133713 4.274949 17 H 4.479153 4.042510 5.978078 5.779773 4.195566 18 H 4.821548 3.976580 6.327906 6.137009 4.804940 19 C 4.928480 4.330662 3.734989 4.845987 5.603440 20 H 5.221714 4.863113 4.003597 5.094572 5.752170 21 H 5.786148 5.105324 4.362817 5.570220 6.548977 22 H 4.834183 4.054391 4.161957 5.071244 5.437541 6 7 8 9 10 6 H 0.000000 7 H 3.249494 0.000000 8 H 3.297014 2.555970 0.000000 9 C 2.133997 4.732997 4.565445 0.000000 10 C 2.807509 2.175233 3.498640 3.288715 0.000000 11 O 3.611356 3.167899 4.043765 3.412219 1.212542 12 O 2.671346 5.038228 5.415863 1.210407 3.358049 13 O 3.067994 2.630258 4.507734 3.699842 1.372368 14 O 3.207407 5.742769 5.047839 1.366191 4.331959 15 C 4.458899 6.982945 6.457212 2.390815 5.325213 16 H 5.154436 7.716593 6.863780 3.233673 6.186286 17 H 4.894244 7.021684 6.686137 2.774386 5.159399 18 H 4.564011 7.310045 7.018372 2.598467 5.657546 19 C 4.164900 4.017722 5.841971 4.174472 2.408793 20 H 4.875730 4.286490 6.065556 4.708722 2.594888 21 H 4.740551 4.415997 6.503768 5.005452 3.237003 22 H 3.994445 4.651710 6.128107 3.552257 2.811150 11 12 13 14 15 11 O 0.000000 12 O 3.482449 0.000000 13 O 2.257864 3.362976 0.000000 14 O 4.193842 2.281505 4.953413 0.000000 15 C 5.004299 2.712020 5.800159 1.446275 0.000000 16 H 5.838312 3.744377 6.771036 1.999512 1.094930 17 H 4.618661 2.876052 5.665239 2.075854 1.094958 18 H 5.480807 2.552101 5.884947 2.095148 1.095538 19 C 2.672331 3.474786 1.461578 5.357413 5.871509 20 H 2.440924 4.111123 2.110943 5.743141 6.200692 21 H 3.684633 4.224049 2.005132 6.257765 6.757716 22 H 2.916984 2.650333 2.077798 4.683228 5.013393 16 17 18 19 20 16 H 0.000000 17 H 1.815393 0.000000 18 H 1.814907 1.802156 0.000000 19 C 6.922359 5.541608 5.855560 0.000000 20 H 7.218397 5.702637 6.323864 1.094426 0.000000 21 H 7.825351 6.484936 6.619878 1.093878 1.818246 22 H 6.093127 4.691245 4.896878 1.097901 1.808414 21 22 21 H 0.000000 22 H 1.819441 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3195820 0.7204119 0.5347964 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.2091997172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000043 -0.000025 0.000179 Rot= 1.000000 -0.000009 -0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194546866354 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.73D-04 Max=5.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.57D-05 Max=2.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.54D-06 Max=4.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.13D-06 Max=7.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.93D-07 Max=1.52D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=3.00D-08 Max=2.75D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.74D-09 Max=3.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004794046 -0.004490053 -0.002402003 2 6 0.002168762 -0.002598034 -0.001780065 3 6 -0.011196550 0.005401443 0.009194809 4 6 -0.003854264 -0.000891640 -0.005329335 5 1 -0.000865291 -0.000492131 0.000211305 6 1 0.000232268 -0.000419696 -0.000161544 7 1 -0.001278614 0.000844020 0.002085497 8 1 0.000232513 -0.000057226 -0.001092623 9 6 0.005221517 -0.000622700 -0.000439503 10 6 -0.005898579 0.002976247 0.001827870 11 8 0.001208685 -0.000017358 -0.001607997 12 8 0.005757154 -0.000546472 -0.000663889 13 8 -0.000985257 0.003752059 -0.001382663 14 8 0.007076150 -0.002350069 0.000406076 15 6 0.003841472 -0.002740924 0.002129176 16 1 0.000337323 -0.000289322 0.000257519 17 1 0.000180995 -0.000146358 0.000157210 18 1 0.000351509 -0.000274539 0.000224655 19 6 0.001700055 0.002362393 -0.001303864 20 1 0.000155912 0.000132574 -0.000107402 21 1 0.000206585 0.000118319 -0.000115096 22 1 0.000201703 0.000349467 -0.000108134 ------------------------------------------------------------------- Cartesian Forces: Max 0.011196550 RMS 0.002962550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.001991026 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 4.16298 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474285 1.910943 0.112714 2 6 0 0.682578 0.920413 -0.775710 3 6 0 -1.841239 1.500226 -0.184779 4 6 0 -0.885879 2.444252 -0.058138 5 1 0 1.113292 2.183320 0.946259 6 1 0 0.090895 0.820971 -1.698948 7 1 0 -2.846354 1.721650 -0.549865 8 1 0 -1.058794 3.509722 -0.178543 9 6 0 1.468221 -0.280175 -0.496795 10 6 0 -1.696618 0.111008 0.355244 11 8 0 -1.321216 -0.177760 1.471460 12 8 0 1.117357 -1.423481 -0.683912 13 8 0 -2.195204 -0.836794 -0.502934 14 8 0 2.639831 0.080744 0.106401 15 6 0 3.521343 -0.997540 0.497507 16 1 0 4.462208 -0.479240 0.709666 17 1 0 3.110324 -1.482534 1.388992 18 1 0 3.626961 -1.717416 -0.321497 19 6 0 -2.201154 -2.214563 -0.014203 20 1 0 -2.528923 -2.250193 1.029385 21 1 0 -2.910235 -2.700923 -0.690344 22 1 0 -1.183534 -2.611944 -0.123460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.370409 2.656131 0.000000 4 C 1.470937 2.301532 1.349050 0.000000 5 H 1.085043 2.178446 3.236529 2.252462 0.000000 6 H 2.148754 1.101066 2.547005 2.506269 3.146174 7 H 3.391384 3.625789 1.092050 2.146488 4.257972 8 H 2.234111 3.177027 2.156464 1.086105 2.782531 9 C 2.482017 1.461657 3.770902 3.627218 2.877011 10 C 2.830443 2.755861 1.497486 2.504438 3.541098 11 O 3.071269 3.204832 2.414371 3.066616 3.431817 12 O 3.488056 2.385644 4.189330 4.400444 3.958091 13 O 3.880109 3.382870 2.384989 3.560539 4.708226 14 O 2.835358 2.305212 4.709533 4.247808 2.730661 15 C 4.229882 3.654890 5.954967 5.619456 4.014718 16 H 4.687522 4.295460 6.667215 6.143156 4.284909 17 H 4.482553 4.044013 5.990959 5.786491 4.197933 18 H 4.826271 3.979177 6.346111 6.144474 4.810559 19 C 4.918727 4.327109 3.736079 4.841119 5.590118 20 H 5.212926 4.860540 4.001593 5.091180 5.738352 21 H 5.776607 5.101928 4.364401 5.565117 6.536289 22 H 4.822929 4.047882 4.164885 5.065371 5.423492 6 7 8 9 10 6 H 0.000000 7 H 3.280099 0.000000 8 H 3.295875 2.555475 0.000000 9 C 2.134180 4.756646 4.566225 0.000000 10 C 2.814064 2.176071 3.499001 3.300788 0.000000 11 O 3.611510 3.165369 4.048320 3.415476 1.212539 12 O 2.668612 5.061702 5.415489 1.210481 3.369415 13 O 3.066738 2.640423 4.504315 3.705475 1.372365 14 O 3.210030 5.763808 5.051624 1.366301 4.343688 15 C 4.460872 7.002754 6.461432 2.391352 5.336314 16 H 5.157553 7.735982 6.868930 3.234059 6.197189 17 H 4.894739 7.036191 6.690391 2.774593 5.168627 18 H 4.565583 7.333699 7.021375 2.599336 5.669357 19 C 4.160087 4.024549 5.839472 4.176010 2.408179 20 H 4.872299 4.286063 6.066053 4.710346 2.592772 21 H 4.735800 4.425265 6.500915 5.006831 3.236213 22 H 3.986381 4.661205 6.123184 3.550820 2.811917 11 12 13 14 15 11 O 0.000000 12 O 3.484837 0.000000 13 O 2.257524 3.368979 0.000000 14 O 4.197631 2.281493 4.958904 0.000000 15 C 5.007096 2.712255 5.805656 1.446626 0.000000 16 H 5.841166 3.744553 6.776384 1.999643 1.094930 17 H 4.620367 2.876167 5.669656 2.076113 1.094943 18 H 5.483584 2.552617 5.891182 2.095448 1.095511 19 C 2.670216 3.476613 1.461897 5.358928 5.872816 20 H 2.439050 4.112688 2.111177 5.744666 6.201432 21 H 3.683033 4.225329 2.005336 6.259050 6.758529 22 H 2.913413 2.649651 2.078132 4.682042 5.012761 16 17 18 19 20 16 H 0.000000 17 H 1.815399 0.000000 18 H 1.814942 1.802181 0.000000 19 C 6.923563 5.542258 5.857347 0.000000 20 H 7.219032 5.702608 6.324844 1.094431 0.000000 21 H 7.826163 6.485002 6.621048 1.093850 1.818248 22 H 6.092367 4.690447 4.896965 1.097906 1.808311 21 22 21 H 0.000000 22 H 1.819552 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3211166 0.7181560 0.5338118 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.0618940527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000032 -0.000026 0.000165 Rot= 1.000000 -0.000010 -0.000008 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195799447409 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.70D-04 Max=5.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.53D-05 Max=2.32D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.45D-06 Max=4.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.11D-06 Max=7.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.90D-07 Max=1.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.96D-08 Max=2.70D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.67D-09 Max=3.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004707016 -0.004225356 -0.002465884 2 6 0.001850769 -0.002606910 -0.001719011 3 6 -0.010362195 0.004978649 0.008577294 4 6 -0.003792667 -0.000873423 -0.004878984 5 1 -0.000816189 -0.000454698 0.000163738 6 1 0.000230197 -0.000411391 -0.000171671 7 1 -0.001153515 0.000774501 0.001914421 8 1 0.000182010 -0.000065439 -0.000988635 9 6 0.004938048 -0.000618323 -0.000340210 10 6 -0.005627775 0.002866019 0.001908175 11 8 0.001002269 -0.000041308 -0.001363771 12 8 0.005889117 -0.000680695 -0.000645726 13 8 -0.001220673 0.003867188 -0.001184815 14 8 0.006795838 -0.002220642 0.000298075 15 6 0.003664857 -0.002630155 0.002036502 16 1 0.000320885 -0.000277162 0.000248367 17 1 0.000168125 -0.000137482 0.000149546 18 1 0.000336496 -0.000265246 0.000216842 19 6 0.001720133 0.002414701 -0.001390998 20 1 0.000158141 0.000119255 -0.000115132 21 1 0.000215136 0.000120224 -0.000127380 22 1 0.000208011 0.000367694 -0.000120742 ------------------------------------------------------------------- Cartesian Forces: Max 0.010362195 RMS 0.002816851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 24 Maximum DWI gradient std dev = 0.001968555 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 4.33644 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469069 1.906342 0.109921 2 6 0 0.684493 0.917486 -0.777604 3 6 0 -1.852415 1.505534 -0.175488 4 6 0 -0.890045 2.443303 -0.063364 5 1 0 1.102789 2.177519 0.948260 6 1 0 0.093900 0.815524 -1.701268 7 1 0 -2.861649 1.731665 -0.525612 8 1 0 -1.056684 3.509081 -0.191132 9 6 0 1.473608 -0.280868 -0.497129 10 6 0 -1.702775 0.114157 0.357404 11 8 0 -1.320455 -0.177805 1.470430 12 8 0 1.122359 -1.424107 -0.684446 13 8 0 -2.196329 -0.833499 -0.503847 14 8 0 2.645427 0.078935 0.106610 15 6 0 3.525352 -1.000422 0.499737 16 1 0 4.466388 -0.482857 0.712919 17 1 0 3.112479 -1.484314 1.390944 18 1 0 3.631350 -1.720891 -0.318660 19 6 0 -2.199217 -2.211833 -0.015813 20 1 0 -2.526804 -2.248699 1.027799 21 1 0 -2.907314 -2.699311 -0.692133 22 1 0 -1.180707 -2.606928 -0.125160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346085 0.000000 3 C 2.373056 2.672873 0.000000 4 C 1.471579 2.305955 1.348384 0.000000 5 H 1.085334 2.177444 3.232275 2.250646 0.000000 6 H 2.147332 1.101068 2.567539 2.510088 3.145295 7 H 3.395305 3.647124 1.091913 2.146468 4.252981 8 H 2.233233 3.176793 2.155837 1.086267 2.781113 9 C 2.482236 1.461992 3.789078 3.632646 2.875817 10 C 2.826673 2.762722 1.497429 2.502498 3.532388 11 O 3.065461 3.205174 2.413639 3.067244 3.419404 12 O 3.485641 2.384002 4.206080 4.403677 3.954469 13 O 3.871406 3.382311 2.386874 3.554973 4.696703 14 O 2.841824 2.308736 4.727086 4.256605 2.737182 15 C 4.235811 3.657929 5.971274 5.627793 4.021106 16 H 4.695789 4.299459 6.683579 6.152755 4.294972 17 H 4.486110 4.045536 6.003588 5.793219 4.200458 18 H 4.831202 3.981912 6.364117 6.152129 4.816254 19 C 4.908658 4.323049 3.736921 4.835957 5.576656 20 H 5.204048 4.857637 3.999620 5.087681 5.724655 21 H 5.766740 5.098000 4.365828 5.559785 6.523441 22 H 4.811094 4.040563 4.167261 5.058966 5.409022 6 7 8 9 10 6 H 0.000000 7 H 3.310098 0.000000 8 H 3.295391 2.555188 0.000000 9 C 2.134390 4.779702 4.567245 0.000000 10 C 2.821008 2.176933 3.499119 3.312956 0.000000 11 O 3.612031 3.163153 4.052590 3.418874 1.212534 12 O 2.666009 5.084923 5.415527 1.210562 3.381285 13 O 3.065655 2.650130 4.500509 3.711318 1.372370 14 O 3.212674 5.784385 5.055708 1.366426 4.355571 15 C 4.462840 7.022066 6.465908 2.391893 5.347509 16 H 5.160692 7.754882 6.874387 3.234463 6.208171 17 H 4.895187 7.050242 6.694690 2.774708 5.177836 18 H 4.567117 7.356765 7.024708 2.600263 5.681316 19 C 4.155001 4.031114 5.836521 4.177312 2.407483 20 H 4.868815 4.285849 6.066224 4.711800 2.590664 21 H 4.730719 4.434339 6.497689 5.007930 3.235436 22 H 3.977678 4.670044 6.117622 3.548845 2.812424 11 12 13 14 15 11 O 0.000000 12 O 3.487707 0.000000 13 O 2.257179 3.375666 0.000000 14 O 4.201684 2.281369 4.964655 0.000000 15 C 5.010069 2.712227 5.811426 1.447006 0.000000 16 H 5.844179 3.744478 6.781981 1.999780 1.094929 17 H 4.622142 2.876013 5.674261 2.076391 1.094928 18 H 5.486559 2.552825 5.897762 2.095774 1.095484 19 C 2.668035 3.478570 1.462187 5.360334 5.874010 20 H 2.437171 4.114380 2.111384 5.746168 6.202067 21 H 3.681412 4.226637 2.005544 6.260158 6.759139 22 H 2.909652 2.648769 2.078448 4.680479 5.011820 16 17 18 19 20 16 H 0.000000 17 H 1.815407 0.000000 18 H 1.814986 1.802205 0.000000 19 C 6.924644 5.542776 5.859032 0.000000 20 H 7.219563 5.702427 6.325693 1.094439 0.000000 21 H 7.826769 6.484854 6.622002 1.093821 1.818242 22 H 6.091284 4.689379 4.896774 1.097916 1.808209 21 22 21 H 0.000000 22 H 1.819661 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3227390 0.7158552 0.5328247 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9144791460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000021 -0.000027 0.000150 Rot= 1.000000 -0.000010 -0.000005 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196982594160 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.68D-04 Max=5.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.48D-05 Max=2.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.37D-06 Max=4.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.10D-06 Max=6.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.87D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.92D-08 Max=2.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.60D-09 Max=3.43D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004589569 -0.003979515 -0.002503599 2 6 0.001570691 -0.002606312 -0.001650948 3 6 -0.009579277 0.004577789 0.007977846 4 6 -0.003712028 -0.000859504 -0.004459352 5 1 -0.000766854 -0.000419286 0.000121478 6 1 0.000224045 -0.000404256 -0.000176434 7 1 -0.001040366 0.000708436 0.001752503 8 1 0.000138417 -0.000071781 -0.000893220 9 6 0.004667978 -0.000615592 -0.000260370 10 6 -0.005346212 0.002749829 0.001970353 11 8 0.000797440 -0.000053749 -0.001124773 12 8 0.005989419 -0.000807082 -0.000623023 13 8 -0.001448460 0.003956429 -0.000985153 14 8 0.006506269 -0.002079475 0.000201153 15 6 0.003481343 -0.002507099 0.001938543 16 1 0.000304260 -0.000264596 0.000238511 17 1 0.000155148 -0.000128175 0.000141364 18 1 0.000320376 -0.000254578 0.000208149 19 6 0.001732145 0.002448733 -0.001476926 20 1 0.000159474 0.000104651 -0.000122960 21 1 0.000222690 0.000121690 -0.000139997 22 1 0.000213072 0.000383443 -0.000133145 ------------------------------------------------------------------- Cartesian Forces: Max 0.009579277 RMS 0.002677342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.001941079 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 4.50989 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463702 1.901752 0.106934 2 6 0 0.686210 0.914391 -0.779527 3 6 0 -1.863352 1.510693 -0.166350 4 6 0 -0.894348 2.442314 -0.068419 5 1 0 1.092357 2.171859 0.949809 6 1 0 0.096970 0.809853 -1.703764 7 1 0 -2.876280 1.741355 -0.502126 8 1 0 -1.055014 3.508302 -0.203173 9 6 0 1.478999 -0.281600 -0.497399 10 6 0 -1.708958 0.117352 0.359754 11 8 0 -1.319830 -0.177859 1.469549 12 8 0 1.127730 -1.424880 -0.684990 13 8 0 -2.197719 -0.829942 -0.504636 14 8 0 2.651092 0.077149 0.106749 15 6 0 3.529375 -1.003321 0.501978 16 1 0 4.470579 -0.486506 0.716220 17 1 0 3.114578 -1.486065 1.392894 18 1 0 3.635763 -1.724411 -0.315785 19 6 0 -2.197157 -2.208912 -0.017618 20 1 0 -2.524549 -2.247331 1.026010 21 1 0 -2.904122 -2.697588 -0.694208 22 1 0 -1.177646 -2.601415 -0.127132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345438 0.000000 3 C 2.375456 2.689206 0.000000 4 C 1.472160 2.310494 1.347767 0.000000 5 H 1.085635 2.176415 3.227873 2.248762 0.000000 6 H 2.146011 1.101066 2.587988 2.514357 3.144409 7 H 3.398847 3.667718 1.091775 2.146509 4.247767 8 H 2.232412 3.176856 2.155274 1.086417 2.779684 9 C 2.482553 1.462363 3.806996 3.638201 2.874607 10 C 2.822844 2.769487 1.497338 2.500474 3.523710 11 O 3.059818 3.205550 2.413046 3.067847 3.407338 12 O 3.483469 2.382450 4.222931 4.407283 3.950993 13 O 3.862555 3.381614 2.388475 3.549186 4.685171 14 O 2.848482 2.312406 4.744453 4.265540 2.743759 15 C 4.241918 3.661075 5.987356 5.636229 4.027578 16 H 4.704261 4.303629 6.699732 6.162474 4.305096 17 H 4.489782 4.047045 6.015944 5.799921 4.203108 18 H 4.836292 3.984746 6.381888 6.159926 4.821988 19 C 4.898290 4.318488 3.737514 4.830507 5.563090 20 H 5.195116 4.854423 3.997706 5.084103 5.711135 21 H 5.756561 5.093541 4.367089 5.554223 6.510465 22 H 4.798680 4.032428 4.169072 5.052020 5.394151 6 7 8 9 10 6 H 0.000000 7 H 3.339438 0.000000 8 H 3.295523 2.555090 0.000000 9 C 2.134617 4.802169 4.568495 0.000000 10 C 2.828257 2.177811 3.499010 3.325198 0.000000 11 O 3.612868 3.161237 4.056588 3.422440 1.212525 12 O 2.663531 5.107893 5.415976 1.210648 3.393636 13 O 3.064708 2.659327 4.496334 3.717390 1.372379 14 O 3.215331 5.804494 5.060047 1.366564 4.367570 15 C 4.464785 7.040873 6.470595 2.392421 5.358757 16 H 5.163848 7.773292 6.880112 3.234874 6.219195 17 H 4.895558 7.063832 6.699002 2.774719 5.186986 18 H 4.568592 7.379225 7.028325 2.601215 5.693372 19 C 4.149584 4.037396 5.833134 4.178379 2.406710 20 H 4.865224 4.285852 6.066114 4.713096 2.588593 21 H 4.725241 4.443185 6.494104 5.008741 3.234678 22 H 3.968270 4.678208 6.111421 3.546323 2.812658 11 12 13 14 15 11 O 0.000000 12 O 3.491081 0.000000 13 O 2.256836 3.383059 0.000000 14 O 4.206005 2.281134 4.970672 0.000000 15 C 5.013220 2.711919 5.817469 1.447413 0.000000 16 H 5.847359 3.744139 6.787830 1.999924 1.094926 17 H 4.623987 2.875571 5.679051 2.076687 1.094911 18 H 5.489731 2.552697 5.904681 2.096123 1.095457 19 C 2.665811 3.480656 1.462445 5.361629 5.875083 20 H 2.435322 4.116198 2.111560 5.747653 6.202594 21 H 3.679792 4.227967 2.005753 6.261079 6.759534 22 H 2.905725 2.647678 2.078743 4.678531 5.010563 16 17 18 19 20 16 H 0.000000 17 H 1.815419 0.000000 18 H 1.815038 1.802229 0.000000 19 C 6.925598 5.543156 5.860598 0.000000 20 H 7.219993 5.702094 6.326397 1.094449 0.000000 21 H 7.827159 6.484484 6.622717 1.093791 1.818229 22 H 6.089872 4.688035 4.896288 1.097932 1.808109 21 22 21 H 0.000000 22 H 1.819764 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244511 0.7135126 0.5318364 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7672560130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000011 -0.000028 0.000134 Rot= 1.000000 -0.000012 -0.000003 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198099935199 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.66D-04 Max=5.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.45D-05 Max=2.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.30D-06 Max=4.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=6.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.84D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.88D-08 Max=2.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.54D-09 Max=3.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004445527 -0.003751700 -0.002516826 2 6 0.001323992 -0.002597689 -0.001577200 3 6 -0.008845875 0.004200689 0.007401269 4 6 -0.003611952 -0.000848988 -0.004071961 5 1 -0.000717654 -0.000386025 0.000084309 6 1 0.000214703 -0.000397728 -0.000176816 7 1 -0.000938220 0.000646414 0.001600432 8 1 0.000101556 -0.000076593 -0.000806491 9 6 0.004410816 -0.000614039 -0.000198176 10 6 -0.005061667 0.002629776 0.002016381 11 8 0.000596816 -0.000055488 -0.000893104 12 8 0.006058472 -0.000924049 -0.000597058 13 8 -0.001665608 0.004018570 -0.000787062 14 8 0.006210168 -0.001929023 0.000115266 15 6 0.003294253 -0.002373521 0.001836877 16 1 0.000287646 -0.000251625 0.000228108 17 1 0.000142333 -0.000118530 0.000132822 18 1 0.000303545 -0.000242710 0.000198761 19 6 0.001736217 0.002464074 -0.001560750 20 1 0.000159950 0.000088964 -0.000130825 21 1 0.000229194 0.000122656 -0.000152776 22 1 0.000216843 0.000396567 -0.000145178 ------------------------------------------------------------------- Cartesian Forces: Max 0.008845875 RMS 0.002544138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 74 Maximum DWI gradient std dev = 0.001909475 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 4.68335 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458214 1.897169 0.103771 2 6 0 0.687736 0.911129 -0.781467 3 6 0 -1.874044 1.515699 -0.157383 4 6 0 -0.898767 2.441278 -0.073307 5 1 0 1.082037 2.166345 0.950921 6 1 0 0.100062 0.803943 -1.706391 7 1 0 -2.890274 1.750712 -0.479432 8 1 0 -1.053744 3.507392 -0.214688 9 6 0 1.484393 -0.282373 -0.497616 10 6 0 -1.715149 0.120584 0.362290 11 8 0 -1.319354 -0.177913 1.468831 12 8 0 1.133468 -1.425803 -0.685540 13 8 0 -2.199390 -0.826130 -0.505287 14 8 0 2.656810 0.075404 0.106821 15 6 0 3.533401 -1.006217 0.504223 16 1 0 4.474770 -0.490172 0.719557 17 1 0 3.116611 -1.487774 1.394831 18 1 0 3.640182 -1.727953 -0.312886 19 6 0 -2.194976 -2.205812 -0.019633 20 1 0 -2.522161 -2.246126 1.024001 21 1 0 -2.900655 -2.695756 -0.696598 22 1 0 -1.174354 -2.595404 -0.129399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344842 0.000000 3 C 2.377635 2.705126 0.000000 4 C 1.472687 2.315133 1.347194 0.000000 5 H 1.085944 2.175363 3.223367 2.246823 0.000000 6 H 2.144785 1.101061 2.608278 2.519026 3.143520 7 H 3.402050 3.687585 1.091636 2.146606 4.242394 8 H 2.231648 3.177196 2.154767 1.086557 2.778239 9 C 2.482964 1.462765 3.824647 3.643867 2.873390 10 C 2.818970 2.776149 1.497215 2.498369 3.515092 11 O 3.054358 3.205974 2.412587 3.068427 3.395652 12 O 3.481540 2.380993 4.239872 4.411250 3.947679 13 O 3.853591 3.380805 2.389780 3.543188 4.673672 14 O 2.855286 2.316191 4.761606 4.274568 2.750354 15 C 4.248151 3.664290 6.003186 5.644721 4.034089 16 H 4.712888 4.307940 6.715652 6.172271 4.315235 17 H 4.493522 4.048510 6.028005 5.806559 4.205844 18 H 4.841491 3.987638 6.399387 6.167815 4.827719 19 C 4.887647 4.313437 3.737862 4.824778 5.549463 20 H 5.186169 4.850919 3.995879 5.080477 5.697849 21 H 5.746089 5.088553 4.368184 5.548438 6.497397 22 H 4.785692 4.023474 4.170313 5.044528 5.378907 6 7 8 9 10 6 H 0.000000 7 H 3.368072 0.000000 8 H 3.296223 2.555163 0.000000 9 C 2.134852 4.824052 4.569957 0.000000 10 C 2.835739 2.178700 3.498690 3.337497 0.000000 11 O 3.613976 3.159606 4.060328 3.426197 1.212512 12 O 2.661171 5.130617 5.416827 1.210742 3.406447 13 O 3.063864 2.667978 4.491811 3.723706 1.372387 14 O 3.217991 5.824129 5.064595 1.366714 4.379649 15 C 4.466689 7.059166 6.475446 2.392919 5.370019 16 H 5.167014 7.791213 6.886058 3.235281 6.230230 17 H 4.895826 7.076956 6.703289 2.774613 5.196042 18 H 4.569990 7.401061 7.032171 2.602163 5.705482 19 C 4.143787 4.043382 5.829336 4.179216 2.405871 20 H 4.861482 4.286086 6.065770 4.714247 2.586589 21 H 4.719308 4.451780 6.490174 5.009257 3.233951 22 H 3.958105 4.685684 6.104584 3.543252 2.812616 11 12 13 14 15 11 O 0.000000 12 O 3.494980 0.000000 13 O 2.256500 3.391171 0.000000 14 O 4.210596 2.280795 4.976958 0.000000 15 C 5.016551 2.711321 5.823781 1.447841 0.000000 16 H 5.850709 3.743528 6.793933 2.000076 1.094919 17 H 4.625905 2.874828 5.684019 2.076995 1.094894 18 H 5.493099 2.552211 5.911929 2.096491 1.095432 19 C 2.663571 3.482870 1.462669 5.362812 5.876032 20 H 2.433541 4.118141 2.111703 5.749126 6.203013 21 H 3.678197 4.229309 2.005959 6.261806 6.759703 22 H 2.901660 2.646375 2.079019 4.676198 5.008986 16 17 18 19 20 16 H 0.000000 17 H 1.815434 0.000000 18 H 1.815097 1.802251 0.000000 19 C 6.926423 5.543396 5.862031 0.000000 20 H 7.220326 5.701610 6.326946 1.094461 0.000000 21 H 7.827323 6.483886 6.623173 1.093760 1.818209 22 H 6.088130 4.686416 4.895497 1.097953 1.808013 21 22 21 H 0.000000 22 H 1.819863 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3262529 0.7111314 0.5308480 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.6204764915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000001 -0.000029 0.000117 Rot= 1.000000 -0.000013 -0.000001 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199155089308 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.64D-04 Max=5.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.42D-05 Max=2.20D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.22D-06 Max=3.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.07D-06 Max=6.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.81D-07 Max=1.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.84D-08 Max=2.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=3.38D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004278745 -0.003540977 -0.002507699 2 6 0.001106699 -0.002582231 -0.001499191 3 6 -0.008159717 0.003848677 0.006851352 4 6 -0.003492907 -0.000841066 -0.003717298 5 1 -0.000668937 -0.000355005 0.000051958 6 1 0.000202902 -0.000391412 -0.000173679 7 1 -0.000846088 0.000588865 0.001458592 8 1 0.000071120 -0.000080181 -0.000728374 9 6 0.004165927 -0.000613375 -0.000151548 10 6 -0.004780592 0.002507751 0.002048163 11 8 0.000402387 -0.000047687 -0.000670657 12 8 0.006097025 -0.001030352 -0.000569109 13 8 -0.001869383 0.004053183 -0.000593473 14 8 0.005909985 -0.001771848 0.000040150 15 6 0.003106657 -0.002231112 0.001732983 16 1 0.000271211 -0.000238227 0.000217301 17 1 0.000129934 -0.000108633 0.000124076 18 1 0.000286383 -0.000229818 0.000188858 19 6 0.001732598 0.002460933 -0.001641529 20 1 0.000159628 0.000072425 -0.000138660 21 1 0.000234610 0.000123095 -0.000165534 22 1 0.000219302 0.000406994 -0.000156684 ------------------------------------------------------------------- Cartesian Forces: Max 0.008159717 RMS 0.002417238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.001874935 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 4.85680 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452638 1.892586 0.100448 2 6 0 0.689081 0.907699 -0.783416 3 6 0 -1.884485 1.520548 -0.148603 4 6 0 -0.903276 2.440191 -0.078032 5 1 0 1.071869 2.160976 0.951612 6 1 0 0.103132 0.797785 -1.709106 7 1 0 -2.903654 1.759736 -0.457545 8 1 0 -1.052829 3.506359 -0.225708 9 6 0 1.489787 -0.283191 -0.497793 10 6 0 -1.721336 0.123844 0.365010 11 8 0 -1.319041 -0.177958 1.468288 12 8 0 1.139568 -1.426881 -0.686094 13 8 0 -2.201354 -0.822073 -0.505786 14 8 0 2.662562 0.073715 0.106827 15 6 0 3.537414 -1.009089 0.506460 16 1 0 4.478950 -0.493838 0.722916 17 1 0 3.118571 -1.489425 1.396742 18 1 0 3.644589 -1.731493 -0.309976 19 6 0 -2.192676 -2.202545 -0.021871 20 1 0 -2.519646 -2.245117 1.021755 21 1 0 -2.896909 -2.693815 -0.699331 22 1 0 -1.170832 -2.588898 -0.131977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344293 0.000000 3 C 2.379618 2.720627 0.000000 4 C 1.473169 2.319848 1.346660 0.000000 5 H 1.086259 2.174293 3.218796 2.244844 0.000000 6 H 2.143649 1.101054 2.628341 2.524035 3.142636 7 H 3.404953 3.706738 1.091496 2.146757 4.236921 8 H 2.230935 3.177786 2.154308 1.086687 2.776775 9 C 2.483461 1.463192 3.842020 3.649624 2.872174 10 C 2.815068 2.782701 1.497064 2.496192 3.506566 11 O 3.049096 3.206458 2.412257 3.068985 3.384378 12 O 3.479854 2.379637 4.256892 4.415563 3.944538 13 O 3.844551 3.379912 2.390786 3.536997 4.662250 14 O 2.862184 2.320062 4.778515 4.283641 2.756923 15 C 4.254457 3.667541 6.018734 5.653219 4.040592 16 H 4.721618 4.312360 6.731315 6.182103 4.325337 17 H 4.497285 4.049903 6.039751 5.813096 4.208629 18 H 4.846746 3.990552 6.416578 6.175744 4.833405 19 C 4.876756 4.307911 3.737977 4.818787 5.535814 20 H 5.177245 4.847146 3.994171 5.076839 5.684853 21 H 5.735345 5.083040 4.369114 5.542436 6.484273 22 H 4.772146 4.013707 4.170987 5.036490 5.363318 6 7 8 9 10 6 H 0.000000 7 H 3.395956 0.000000 8 H 3.297437 2.555385 0.000000 9 C 2.135088 4.845359 4.571610 0.000000 10 C 2.843385 2.179591 3.498180 3.349839 0.000000 11 O 3.615312 3.158242 4.063826 3.430169 1.212496 12 O 2.658927 5.153097 5.418064 1.210841 3.419699 13 O 3.063099 2.676059 4.486967 3.730279 1.372393 14 O 3.220648 5.843283 5.069295 1.366876 4.391781 15 C 4.468537 7.076939 6.480407 2.393372 5.381264 16 H 5.170185 7.808645 6.892173 3.235676 6.241248 17 H 4.895967 7.089614 6.707517 2.774383 5.204979 18 H 4.571294 7.422260 7.036187 2.603080 5.717607 19 C 4.137569 4.049071 5.825152 4.179827 2.404979 20 H 4.857553 4.286566 6.065245 4.715266 2.584684 21 H 4.712871 4.460115 6.485916 5.009473 3.233263 22 H 3.947144 4.692472 6.097120 3.539632 2.812298 11 12 13 14 15 11 O 0.000000 12 O 3.499418 0.000000 13 O 2.256176 3.400010 0.000000 14 O 4.215457 2.280356 4.983514 0.000000 15 C 5.020064 2.710424 5.830358 1.448288 0.000000 16 H 5.854234 3.742640 6.800288 2.000237 1.094910 17 H 4.627900 2.873773 5.689163 2.077314 1.094876 18 H 5.496663 2.551349 5.919496 2.096873 1.095409 19 C 2.661347 3.485211 1.462858 5.363885 5.876853 20 H 2.431870 4.120207 2.111811 5.750596 6.203327 21 H 3.676652 4.230655 2.006159 6.262334 6.759640 22 H 2.897490 2.644859 2.079275 4.673483 5.007092 16 17 18 19 20 16 H 0.000000 17 H 1.815452 0.000000 18 H 1.815163 1.802271 0.000000 19 C 6.927120 5.543496 5.863323 0.000000 20 H 7.220570 5.700980 6.327330 1.094476 0.000000 21 H 7.827259 6.483060 6.623356 1.093728 1.818184 22 H 6.086062 4.684527 4.894395 1.097979 1.807922 21 22 21 H 0.000000 22 H 1.819956 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3281429 0.7087155 0.5298607 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4743424965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000009 -0.000030 0.000099 Rot= 1.000000 -0.000014 0.000002 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200151610865 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.61D-04 Max=5.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.15D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.05D-06 Max=6.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.79D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.80D-08 Max=2.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.43D-09 Max=3.35D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004093066 -0.003346329 -0.002478623 2 6 0.000915409 -0.002560993 -0.001418383 3 6 -0.007518353 0.003522603 0.006330878 4 6 -0.003356135 -0.000835012 -0.003394937 5 1 -0.000621021 -0.000326273 0.000024101 6 1 0.000189270 -0.000385043 -0.000167781 7 1 -0.000762987 0.000536061 0.001327086 8 1 0.000046691 -0.000082821 -0.000658631 9 6 0.003932600 -0.000613257 -0.000118261 10 6 -0.004508063 0.002385365 0.002067451 11 8 0.000215580 -0.000031786 -0.000459041 12 8 0.006106104 -0.001125263 -0.000540432 13 8 -0.002057391 0.004060633 -0.000406840 14 8 0.005607888 -0.001610565 -0.000024648 15 6 0.002921328 -0.002081474 0.001628232 16 1 0.000255102 -0.000224374 0.000206227 17 1 0.000118181 -0.000098565 0.000115273 18 1 0.000269253 -0.000216075 0.000178618 19 6 0.001721654 0.002440134 -0.001718305 20 1 0.000158584 0.000055296 -0.000146388 21 1 0.000238918 0.000123018 -0.000178082 22 1 0.000220454 0.000414719 -0.000167516 ------------------------------------------------------------------- Cartesian Forces: Max 0.007518353 RMS 0.002296548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.001838832 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 5.03026 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447008 1.888000 0.096986 2 6 0 0.690252 0.904102 -0.785364 3 6 0 -1.894666 1.525243 -0.140020 4 6 0 -0.907845 2.439048 -0.082604 5 1 0 1.061893 2.155753 0.951901 6 1 0 0.106140 0.791375 -1.711867 7 1 0 -2.916445 1.768435 -0.436473 8 1 0 -1.052220 3.505208 -0.236269 9 6 0 1.495176 -0.284058 -0.497942 10 6 0 -1.727510 0.127124 0.367909 11 8 0 -1.318902 -0.177985 1.467930 12 8 0 1.146020 -1.428117 -0.686650 13 8 0 -2.203624 -0.817783 -0.506122 14 8 0 2.668332 0.072099 0.106770 15 6 0 3.541404 -1.011914 0.508681 16 1 0 4.483109 -0.497482 0.726285 17 1 0 3.120455 -1.491004 1.398620 18 1 0 3.648969 -1.735004 -0.307069 19 6 0 -2.190262 -2.199129 -0.024346 20 1 0 -2.517009 -2.244342 1.019255 21 1 0 -2.892882 -2.691768 -0.702434 22 1 0 -1.167087 -2.581908 -0.134882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343788 0.000000 3 C 2.381429 2.735706 0.000000 4 C 1.473612 2.324617 1.346162 0.000000 5 H 1.086580 2.173209 3.214199 2.242838 0.000000 6 H 2.142598 1.101046 2.648111 2.529326 3.141759 7 H 3.407593 3.725192 1.091356 2.146955 4.231402 8 H 2.230270 3.178595 2.153890 1.086809 2.775293 9 C 2.484035 1.463638 3.859107 3.655450 2.870968 10 C 2.811159 2.789141 1.496887 2.493954 3.498164 11 O 3.044047 3.207015 2.412052 3.069525 3.373545 12 O 3.478410 2.378384 4.273980 4.420203 3.941579 13 O 3.835473 3.378961 2.391496 3.530631 4.650951 14 O 2.869124 2.323991 4.795152 4.292709 2.763423 15 C 4.260784 3.670795 6.033974 5.661676 4.047040 16 H 4.730397 4.316861 6.746697 6.191922 4.335352 17 H 4.501026 4.051198 6.051165 5.819495 4.211421 18 H 4.852007 3.993451 6.433428 6.183659 4.839003 19 C 4.865649 4.301924 3.737874 4.812553 5.522188 20 H 5.168387 4.843126 3.992618 5.073228 5.672205 21 H 5.724353 5.077008 4.369889 5.536229 6.471130 22 H 4.758061 4.003136 4.171102 5.027916 5.347418 6 7 8 9 10 6 H 0.000000 7 H 3.423054 0.000000 8 H 3.299102 2.555738 0.000000 9 C 2.135320 4.866097 4.573426 0.000000 10 C 2.851136 2.180480 3.497499 3.362213 0.000000 11 O 3.616838 3.157126 4.067103 3.434376 1.212476 12 O 2.656796 5.175340 5.419667 1.210946 3.433372 13 O 3.062388 2.683558 4.481830 3.737117 1.372393 14 O 3.223294 5.861945 5.074093 1.367048 4.403936 15 C 4.470316 7.094185 6.485424 2.393766 5.392466 16 H 5.173354 7.825585 6.898398 3.236051 6.252229 17 H 4.895965 7.101807 6.711647 2.774022 5.213777 18 H 4.572492 7.442814 7.040312 2.603939 5.729716 19 C 4.130897 4.054473 5.820610 4.180220 2.404050 20 H 4.853403 4.287315 6.064591 4.716166 2.582907 21 H 4.705888 4.468187 6.481347 5.009385 3.232627 22 H 3.935357 4.698584 6.089044 3.535473 2.811713 11 12 13 14 15 11 O 0.000000 12 O 3.504409 0.000000 13 O 2.255871 3.409576 0.000000 14 O 4.220584 2.279824 4.990339 0.000000 15 C 5.023761 2.709227 5.837196 1.448748 0.000000 16 H 5.857939 3.741475 6.806895 2.000409 1.094897 17 H 4.629979 2.872404 5.694478 2.077638 1.094859 18 H 5.500424 2.550101 5.927373 2.097268 1.095389 19 C 2.659168 3.487676 1.463012 5.364849 5.877550 20 H 2.430349 4.122392 2.111884 5.752068 6.203542 21 H 3.675186 4.231996 2.006349 6.262658 6.759345 22 H 2.893251 2.643131 2.079512 4.670395 5.004892 16 17 18 19 20 16 H 0.000000 17 H 1.815474 0.000000 18 H 1.815233 1.802287 0.000000 19 C 6.927693 5.543464 5.864466 0.000000 20 H 7.220734 5.700214 6.327546 1.094491 0.000000 21 H 7.826965 6.482013 6.623256 1.093696 1.818154 22 H 6.083679 4.682383 4.892983 1.098010 1.807837 21 22 21 H 0.000000 22 H 1.820043 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3301176 0.7062688 0.5288755 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3290067358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000018 -0.000031 0.000081 Rot= 1.000000 -0.000016 0.000004 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201092947692 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.59D-04 Max=5.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.14D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.09D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.04D-06 Max=5.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.77D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.77D-08 Max=2.59D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=3.32D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003892280 -0.003166656 -0.002432242 2 6 0.000747165 -0.002534853 -0.001336187 3 6 -0.006919274 0.003222743 0.005841649 4 6 -0.003203492 -0.000830234 -0.003103688 5 1 -0.000574190 -0.000299821 0.000000380 6 1 0.000174338 -0.000378454 -0.000159779 7 1 -0.000687983 0.000488116 0.001205822 8 1 0.000027760 -0.000084741 -0.000596849 9 6 0.003710103 -0.000613611 -0.000096156 10 6 -0.004247784 0.002263995 0.002075820 11 8 0.000037274 -0.000009416 -0.000259582 12 8 0.006087030 -0.001208347 -0.000512166 13 8 -0.002227630 0.004042020 -0.000229162 14 8 0.005305830 -0.001447727 -0.000079678 15 6 0.002740741 -0.001926130 0.001523883 16 1 0.000239442 -0.000210032 0.000195007 17 1 0.000107277 -0.000088405 0.000106550 18 1 0.000252488 -0.000201647 0.000168205 19 6 0.001703849 0.002403063 -0.001790121 20 1 0.000156900 0.000037859 -0.000153932 21 1 0.000242112 0.000122470 -0.000190232 22 1 0.000220323 0.000419808 -0.000177541 ------------------------------------------------------------------- Cartesian Forces: Max 0.006919274 RMS 0.002181905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001802811 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 5.20372 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441358 1.883405 0.093403 2 6 0 0.691255 0.900336 -0.787303 3 6 0 -1.904581 1.529784 -0.131643 4 6 0 -0.912443 2.437845 -0.087030 5 1 0 1.052148 2.150671 0.951810 6 1 0 0.109051 0.784711 -1.714639 7 1 0 -2.928663 1.776822 -0.416214 8 1 0 -1.051863 3.503941 -0.246414 9 6 0 1.500555 -0.284976 -0.498073 10 6 0 -1.733668 0.130416 0.370982 11 8 0 -1.318950 -0.177987 1.467766 12 8 0 1.152811 -1.429511 -0.687208 13 8 0 -2.206206 -0.813277 -0.506284 14 8 0 2.674101 0.070571 0.106654 15 6 0 3.545363 -1.014669 0.510877 16 1 0 4.487238 -0.501079 0.729651 17 1 0 3.122264 -1.492494 1.400455 18 1 0 3.653312 -1.738458 -0.304178 19 6 0 -2.187739 -2.195579 -0.027068 20 1 0 -2.514257 -2.243833 1.016486 21 1 0 -2.888578 -2.689619 -0.705930 22 1 0 -1.163126 -2.574448 -0.138128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343322 0.000000 3 C 2.383091 2.750356 0.000000 4 C 1.474021 2.329413 1.345697 0.000000 5 H 1.086903 2.172118 3.209613 2.240821 0.000000 6 H 2.141628 1.101037 2.667531 2.534839 3.140896 7 H 3.410002 3.742959 1.091216 2.147197 4.225886 8 H 2.229646 3.179588 2.153507 1.086923 2.773795 9 C 2.484676 1.464098 3.875896 3.661320 2.869775 10 C 2.807269 2.795470 1.496688 2.491668 3.489923 11 O 3.039226 3.207653 2.411961 3.070051 3.363177 12 O 3.477202 2.377234 4.291122 4.425147 3.938810 13 O 3.826397 3.377976 2.391918 3.524115 4.639816 14 O 2.876054 2.327949 4.811488 4.301721 2.769809 15 C 4.267079 3.674023 6.048881 5.670042 4.053384 16 H 4.739168 4.321411 6.761773 6.201677 4.345224 17 H 4.504701 4.052372 6.062232 5.825722 4.214180 18 H 4.857222 3.996301 6.449910 6.191508 4.844470 19 C 4.854357 4.295493 3.737573 4.806100 5.508627 20 H 5.159635 4.838880 3.991252 5.069680 5.659955 21 H 5.713139 5.070464 4.370518 5.529831 6.458006 22 H 4.743462 3.991777 4.170674 5.018818 5.331244 6 7 8 9 10 6 H 0.000000 7 H 3.449332 0.000000 8 H 3.301153 2.556198 0.000000 9 C 2.135543 4.886274 4.575375 0.000000 10 C 2.858938 2.181363 3.496670 3.374611 0.000000 11 O 3.618518 3.156237 4.070177 3.438833 1.212452 12 O 2.654775 5.197349 5.421608 1.211057 3.447448 13 O 3.061715 2.690477 4.476428 3.744228 1.372387 14 O 3.225924 5.880106 5.078926 1.367231 4.416093 15 C 4.472016 7.110902 6.490439 2.394091 5.403605 16 H 5.176517 7.842029 6.904674 3.236400 6.263153 17 H 4.895807 7.113538 6.715644 2.773527 5.222425 18 H 4.573573 7.462716 7.044483 2.604721 5.741784 19 C 4.123745 4.059603 5.815742 4.180402 2.403098 20 H 4.849006 4.288359 6.063861 4.716961 2.581289 21 H 4.698324 4.476007 6.476485 5.008992 3.232052 22 H 3.922725 4.704041 6.080371 3.530785 2.810872 11 12 13 14 15 11 O 0.000000 12 O 3.509961 0.000000 13 O 2.255591 3.419864 0.000000 14 O 4.225975 2.279208 4.997427 0.000000 15 C 5.027645 2.707731 5.844289 1.449220 0.000000 16 H 5.861827 3.740037 6.813750 2.000593 1.094881 17 H 4.632152 2.870723 5.699963 2.077966 1.094842 18 H 5.504384 2.548463 5.935550 2.097670 1.095371 19 C 2.657067 3.490261 1.463130 5.365707 5.878128 20 H 2.429019 4.124691 2.111922 5.753548 6.203666 21 H 3.673825 4.233326 2.006527 6.262774 6.758821 22 H 2.888980 2.641199 2.079730 4.666943 5.002398 16 17 18 19 20 16 H 0.000000 17 H 1.815499 0.000000 18 H 1.815308 1.802300 0.000000 19 C 6.928150 5.543310 5.865460 0.000000 20 H 7.220830 5.699325 6.327595 1.094507 0.000000 21 H 7.826446 6.480755 6.622872 1.093665 1.818119 22 H 6.080996 4.680003 4.891271 1.098047 1.807759 21 22 21 H 0.000000 22 H 1.820122 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3321718 0.7037957 0.5278932 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1845764796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000028 -0.000031 0.000062 Rot= 1.000000 -0.000018 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201982411385 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.57D-04 Max=5.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.02D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.03D-06 Max=5.83D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.74D-07 Max=1.32D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.74D-08 Max=2.56D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.33D-09 Max=3.50D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003680068 -0.003000818 -0.002371275 2 6 0.000599449 -0.002504589 -0.001253929 3 6 -0.006360030 0.002948864 0.005384565 4 6 -0.003037321 -0.000826225 -0.002841744 5 1 -0.000528689 -0.000275597 -0.000019591 6 1 0.000158568 -0.000371556 -0.000150243 7 1 -0.000620206 0.000445004 0.001094528 8 1 0.000013756 -0.000086133 -0.000542478 9 6 0.003497720 -0.000614418 -0.000083216 10 6 -0.004002179 0.002144750 0.002074648 11 8 -0.000132082 0.000017695 -0.000073266 12 8 0.006041378 -0.001279567 -0.000485314 13 8 -0.002378536 0.003999074 -0.000062043 14 8 0.005005526 -0.001285762 -0.000125573 15 6 0.002567045 -0.001766533 0.001421067 16 1 0.000224334 -0.000195171 0.000183751 17 1 0.000097397 -0.000078226 0.000098028 18 1 0.000236386 -0.000186693 0.000157771 19 6 0.001679731 0.002351585 -0.001856042 20 1 0.000154673 0.000020412 -0.000161207 21 1 0.000244195 0.000121524 -0.000201794 22 1 0.000218953 0.000422383 -0.000186643 ------------------------------------------------------------------- Cartesian Forces: Max 0.006360030 RMS 0.002073098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001768706 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 5.37717 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435723 1.878796 0.089719 2 6 0 0.692099 0.896404 -0.789225 3 6 0 -1.914219 1.534179 -0.123478 4 6 0 -0.917038 2.436577 -0.091322 5 1 0 1.042672 2.145727 0.951361 6 1 0 0.111828 0.777794 -1.717386 7 1 0 -2.940326 1.784919 -0.396761 8 1 0 -1.051704 3.502561 -0.256188 9 6 0 1.505918 -0.285948 -0.498197 10 6 0 -1.739807 0.133714 0.374225 11 8 0 -1.319195 -0.177954 1.467805 12 8 0 1.159926 -1.431064 -0.687768 13 8 0 -2.209103 -0.808573 -0.506266 14 8 0 2.679851 0.069144 0.106481 15 6 0 3.549283 -1.017329 0.513039 16 1 0 4.491328 -0.504600 0.733001 17 1 0 3.124002 -1.493880 1.402239 18 1 0 3.657612 -1.741828 -0.301316 19 6 0 -2.185113 -2.191916 -0.030047 20 1 0 -2.511396 -2.243622 1.013432 21 1 0 -2.883999 -2.687371 -0.709842 22 1 0 -1.158962 -2.566535 -0.141726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342894 0.000000 3 C 2.384627 2.764574 0.000000 4 C 1.474401 2.334207 1.345262 0.000000 5 H 1.087229 2.171025 3.205071 2.238804 0.000000 6 H 2.140733 1.101029 2.686546 2.540514 3.140051 7 H 3.412211 3.760053 1.091077 2.147475 4.220414 8 H 2.229058 3.180728 2.153154 1.087031 2.772288 9 C 2.485373 1.464566 3.892379 3.667207 2.868599 10 C 2.803423 2.801691 1.496472 2.489350 3.481877 11 O 3.034647 3.208384 2.411977 3.070567 3.353301 12 O 3.476224 2.376187 4.308301 4.430370 3.936233 13 O 3.817363 3.376979 2.392064 3.517473 4.628889 14 O 2.882920 2.331910 4.827493 4.310623 2.776036 15 C 4.273288 3.677195 6.063431 5.678269 4.059575 16 H 4.747875 4.325982 6.776519 6.211316 4.354898 17 H 4.508270 4.053409 6.072942 5.831743 4.216867 18 H 4.862344 3.999074 6.466000 6.199241 4.849762 19 C 4.842915 4.288638 3.737097 4.799450 5.495171 20 H 5.151028 4.834430 3.990108 5.066234 5.648154 21 H 5.701731 5.063420 4.371016 5.523256 6.444935 22 H 4.728378 3.979651 4.169724 5.009212 5.314833 6 7 8 9 10 6 H 0.000000 7 H 3.474766 0.000000 8 H 3.303522 2.556745 0.000000 9 C 2.135756 4.905901 4.577422 0.000000 10 C 2.866745 2.182234 3.495716 3.387029 0.000000 11 O 3.620321 3.155557 4.073069 3.443559 1.212422 12 O 2.652862 5.219129 5.423857 1.211172 3.461909 13 O 3.061061 2.696828 4.470793 3.751611 1.372374 14 O 3.228531 5.897756 5.083736 1.367423 4.428231 15 C 4.473629 7.127086 6.495397 2.394338 5.414669 16 H 5.179666 7.857973 6.910935 3.236716 6.274010 17 H 4.895483 7.124816 6.719473 2.772897 5.230919 18 H 4.574531 7.481968 7.048638 2.605405 5.753794 19 C 4.116094 4.064486 5.810578 4.180381 2.402143 20 H 4.844340 4.289728 6.063106 4.717661 2.579857 21 H 4.690149 4.483590 6.471350 5.008293 3.231548 22 H 3.909239 4.708870 6.071123 3.525583 2.809792 11 12 13 14 15 11 O 0.000000 12 O 3.516081 0.000000 13 O 2.255343 3.430860 0.000000 14 O 4.231623 2.278515 5.004770 0.000000 15 C 5.031720 2.705945 5.851630 1.449698 0.000000 16 H 5.865903 3.738336 6.820847 2.000789 1.094862 17 H 4.634433 2.868740 5.705616 2.078294 1.094826 18 H 5.508548 2.546440 5.944016 2.098079 1.095357 19 C 2.655074 3.492962 1.463215 5.366461 5.878596 20 H 2.427917 4.127098 2.111925 5.755040 6.203710 21 H 3.672592 4.234634 2.006691 6.262682 6.758076 22 H 2.884716 2.639072 2.079932 4.663142 4.999633 16 17 18 19 20 16 H 0.000000 17 H 1.815526 0.000000 18 H 1.815385 1.802309 0.000000 19 C 6.928502 5.543050 5.866311 0.000000 20 H 7.220871 5.698332 6.327482 1.094524 0.000000 21 H 7.825709 6.479304 6.622207 1.093636 1.818082 22 H 6.078034 4.677414 4.889274 1.098088 1.807689 21 22 21 H 0.000000 22 H 1.820195 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342994 0.7013004 0.5269146 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0411183840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000037 -0.000031 0.000042 Rot= 1.000000 -0.000019 0.000009 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202823159054 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.56D-04 Max=5.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.96D-06 Max=3.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.01D-06 Max=5.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.72D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.71D-08 Max=2.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.29D-09 Max=3.73D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003459950 -0.002847658 -0.002298466 2 6 0.000470047 -0.002470844 -0.001172792 3 6 -0.005838246 0.002700177 0.004959756 4 6 -0.002860294 -0.000822587 -0.002606846 5 1 -0.000484726 -0.000253509 -0.000036212 6 1 0.000142356 -0.000364308 -0.000139665 7 1 -0.000558867 0.000406573 0.000992811 8 1 0.000004067 -0.000087139 -0.000494853 9 6 0.003294865 -0.000615751 -0.000077609 10 6 -0.003772551 0.002028552 0.002065089 11 8 -0.000292399 0.000047811 0.000099263 12 8 0.005970933 -0.001339241 -0.000460718 13 8 -0.002508985 0.003934049 0.000093278 14 8 0.004708481 -0.001126919 -0.000163015 15 6 0.002402045 -0.001604045 0.001320778 16 1 0.000209864 -0.000179775 0.000172559 17 1 0.000088681 -0.000068099 0.000089817 18 1 0.000221204 -0.000171365 0.000147455 19 6 0.001649889 0.002287930 -0.001915197 20 1 0.000151998 0.000003260 -0.000168127 21 1 0.000245181 0.000120273 -0.000212584 22 1 0.000216407 0.000422615 -0.000194724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970933 RMS 0.001969891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001738486 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 5.55063 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430136 1.874168 0.085953 2 6 0 0.692788 0.892304 -0.791123 3 6 0 -1.923574 1.538432 -0.115525 4 6 0 -0.921595 2.435243 -0.095491 5 1 0 1.033501 2.140914 0.950575 6 1 0 0.114442 0.770626 -1.720078 7 1 0 -2.951448 1.792753 -0.378100 8 1 0 -1.051687 3.501069 -0.265637 9 6 0 1.511260 -0.286979 -0.498324 10 6 0 -1.745929 0.137012 0.377633 11 8 0 -1.319651 -0.177880 1.468053 12 8 0 1.167348 -1.432775 -0.688332 13 8 0 -2.212318 -0.803692 -0.506060 14 8 0 2.685562 0.067832 0.106257 15 6 0 3.553162 -1.019868 0.515161 16 1 0 4.495373 -0.508012 0.736322 17 1 0 3.125679 -1.495147 1.403968 18 1 0 3.661870 -1.745084 -0.298491 19 6 0 -2.182390 -2.188157 -0.033289 20 1 0 -2.508433 -2.243737 1.010083 21 1 0 -2.879151 -2.685027 -0.714187 22 1 0 -1.154606 -2.558191 -0.145683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342500 0.000000 3 C 2.386056 2.778357 0.000000 4 C 1.474755 2.338974 1.344855 0.000000 5 H 1.087555 2.169937 3.200602 2.236802 0.000000 6 H 2.139910 1.101021 2.705111 2.546292 3.139227 7 H 3.414247 3.776488 1.090940 2.147782 4.215023 8 H 2.228502 3.181978 2.152827 1.087133 2.770777 9 C 2.486114 1.465037 3.908547 3.673084 2.867443 10 C 2.799651 2.807810 1.496243 2.487014 3.474064 11 O 3.030322 3.209218 2.412088 3.071079 3.343937 12 O 3.475467 2.375240 4.325503 4.435843 3.933852 13 O 3.808408 3.375990 2.391953 3.510731 4.618207 14 O 2.889673 2.335849 4.843138 4.319365 2.782059 15 C 4.279364 3.680287 6.077607 5.686311 4.065565 16 H 4.756460 4.330545 6.790910 6.220788 4.364318 17 H 4.511696 4.054294 6.083290 5.837531 4.219445 18 H 4.867328 4.001743 6.481677 6.206810 4.854840 19 C 4.831355 4.281379 3.736471 4.792630 5.481862 20 H 5.142600 4.829794 3.989217 5.062924 5.636843 21 H 5.690155 5.055885 4.371399 5.516518 6.431951 22 H 4.712840 3.966784 4.168278 4.999119 5.298225 6 7 8 9 10 6 H 0.000000 7 H 3.499333 0.000000 8 H 3.306142 2.557359 0.000000 9 C 2.135956 4.924987 4.579535 0.000000 10 C 2.874516 2.183092 3.494660 3.399463 0.000000 11 O 3.622218 3.155065 4.075800 3.448564 1.212388 12 O 2.651054 5.240683 5.426380 1.211292 3.476736 13 O 3.060414 2.702631 4.464956 3.759266 1.372354 14 O 3.231110 5.914883 5.088463 1.367623 4.440331 15 C 4.475149 7.142738 6.500242 2.394503 5.425647 16 H 5.182795 7.873411 6.917118 3.236995 6.284788 17 H 4.894991 7.135652 6.723105 2.772136 5.239262 18 H 4.575363 7.500573 7.052717 2.605979 5.765736 19 C 4.107931 4.069151 5.805150 4.180166 2.401201 20 H 4.839384 4.291452 6.062372 4.718275 2.578637 21 H 4.681341 4.490957 6.465957 5.007289 3.231125 22 H 3.894898 4.713107 6.061321 3.519886 2.808494 11 12 13 14 15 11 O 0.000000 12 O 3.522771 0.000000 13 O 2.255131 3.442544 0.000000 14 O 4.237521 2.277754 5.012356 0.000000 15 C 5.035995 2.703885 5.859213 1.450180 0.000000 16 H 5.870171 3.736385 6.828181 2.000998 1.094838 17 H 4.636837 2.866473 5.711438 2.078619 1.094810 18 H 5.512925 2.544042 5.952763 2.098490 1.095346 19 C 2.653217 3.495773 1.463267 5.367114 5.878967 20 H 2.427077 4.129604 2.111895 5.756546 6.203687 21 H 3.671512 4.235913 2.006839 6.262379 6.757122 22 H 2.880497 2.636759 2.080118 4.659008 4.996621 16 17 18 19 20 16 H 0.000000 17 H 1.815557 0.000000 18 H 1.815465 1.802314 0.000000 19 C 6.928760 5.542705 5.867028 0.000000 20 H 7.220871 5.697258 6.327215 1.094540 0.000000 21 H 7.824767 6.477684 6.621273 1.093607 1.818041 22 H 6.074819 4.674647 4.887016 1.098134 1.807629 21 22 21 H 0.000000 22 H 1.820259 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3364929 0.6987872 0.5259406 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8986656265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000047 -0.000031 0.000021 Rot= 1.000000 -0.000021 0.000011 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203618184569 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.54D-04 Max=4.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.90D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.00D-06 Max=5.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.70D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.68D-08 Max=2.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.25D-09 Max=3.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003235225 -0.002706032 -0.002216472 2 6 0.000357041 -0.002434198 -0.001093800 3 6 -0.005351690 0.002475502 0.004566692 4 6 -0.002675278 -0.000818986 -0.002396436 5 1 -0.000442473 -0.000233432 -0.000049882 6 1 0.000126040 -0.000356713 -0.000128459 7 1 -0.000503263 0.000372568 0.000900184 8 1 -0.000001935 -0.000087861 -0.000453241 9 6 0.003101002 -0.000617721 -0.000077752 10 6 -0.003559260 0.001916075 0.002048136 11 8 -0.000443830 0.000079274 0.000257682 12 8 0.005877689 -0.001387956 -0.000439037 13 8 -0.002618287 0.003849584 0.000235842 14 8 0.004416011 -0.000973209 -0.000192707 15 6 0.002247203 -0.001439952 0.001223868 16 1 0.000196100 -0.000163844 0.000161519 17 1 0.000081232 -0.000058092 0.000082009 18 1 0.000207154 -0.000155805 0.000137379 19 6 0.001614943 0.002214563 -0.001966792 20 1 0.000148971 -0.000013293 -0.000174607 21 1 0.000245092 0.000118821 -0.000222426 22 1 0.000212761 0.000420709 -0.000201702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005877689 RMS 0.001872039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001714307 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 5.72408 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424628 1.869517 0.082125 2 6 0 0.693331 0.888038 -0.792992 3 6 0 -1.932636 1.542554 -0.107786 4 6 0 -0.926081 2.433839 -0.099546 5 1 0 1.024669 2.136225 0.949475 6 1 0 0.116864 0.763213 -1.722689 7 1 0 -2.962042 1.800353 -0.360210 8 1 0 -1.051760 3.499465 -0.274806 9 6 0 1.516572 -0.288071 -0.498462 10 6 0 -1.752039 0.140303 0.381201 11 8 0 -1.320327 -0.177760 1.468514 12 8 0 1.175055 -1.434642 -0.688901 13 8 0 -2.215846 -0.798655 -0.505662 14 8 0 2.691215 0.066643 0.105985 15 6 0 3.556998 -1.022263 0.517236 16 1 0 4.499367 -0.511278 0.739603 17 1 0 3.127309 -1.496277 1.405636 18 1 0 3.666088 -1.748197 -0.295714 19 6 0 -2.179579 -2.184320 -0.036801 20 1 0 -2.505373 -2.244200 1.006426 21 1 0 -2.874046 -2.682586 -0.718979 22 1 0 -1.150073 -2.549439 -0.150002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342137 0.000000 3 C 2.387397 2.791702 0.000000 4 C 1.475086 2.343686 1.344473 0.000000 5 H 1.087879 2.168859 3.196232 2.234826 0.000000 6 H 2.139154 1.101014 2.723185 2.552120 3.138429 7 H 3.416135 3.792278 1.090805 2.148112 4.209745 8 H 2.227970 3.183302 2.152520 1.087231 2.769268 9 C 2.486887 1.465505 3.924391 3.678924 2.866305 10 C 2.795980 2.813835 1.496005 2.484679 3.466518 11 O 3.026266 3.210164 2.412286 3.071594 3.335106 12 O 3.474922 2.374392 4.342710 4.441537 3.931664 13 O 3.799571 3.375027 2.391604 3.503918 4.607807 14 O 2.896263 2.339741 4.858395 4.327897 2.787835 15 C 4.285260 3.683278 6.091389 5.694125 4.071311 16 H 4.764868 4.335072 6.804921 6.230038 4.373425 17 H 4.514946 4.055018 6.093273 5.843061 4.221878 18 H 4.872133 4.004286 6.496927 6.214171 4.859663 19 C 4.819713 4.273736 3.735720 4.785664 5.468735 20 H 5.134385 4.824990 3.988609 5.059781 5.626062 21 H 5.678438 5.047872 4.371683 5.509634 6.419086 22 H 4.696886 3.953204 4.166364 4.988564 5.281459 6 7 8 9 10 6 H 0.000000 7 H 3.523020 0.000000 8 H 3.308946 2.558018 0.000000 9 C 2.136144 4.943542 4.581679 0.000000 10 C 2.882216 2.183933 3.493523 3.411909 0.000000 11 O 3.624186 3.154741 4.078392 3.453861 1.212348 12 O 2.649349 5.262015 5.429143 1.211414 3.491912 13 O 3.059759 2.707915 4.458949 3.767186 1.372329 14 O 3.233657 5.931475 5.093047 1.367832 4.452378 15 C 4.476573 7.157860 6.504921 2.394582 5.436537 16 H 5.185898 7.888337 6.923156 3.237236 6.295481 17 H 4.894332 7.146060 6.726510 2.771250 5.247466 18 H 4.576071 7.518542 7.056662 2.606433 5.777607 19 C 4.099246 4.073630 5.799486 4.179763 2.400289 20 H 4.834122 4.293559 6.061703 4.718810 2.577649 21 H 4.671885 4.498133 6.460323 5.005981 3.230789 22 H 3.879708 4.716790 6.050990 3.513716 2.807000 11 12 13 14 15 11 O 0.000000 12 O 3.530031 0.000000 13 O 2.254958 3.454890 0.000000 14 O 4.243664 2.276937 5.020170 0.000000 15 C 5.040477 2.701569 5.867031 1.450663 0.000000 16 H 5.874639 3.734204 6.835742 2.001220 1.094812 17 H 4.639386 2.863945 5.717434 2.078940 1.094795 18 H 5.517526 2.541291 5.961783 2.098901 1.095339 19 C 2.651522 3.498688 1.463289 5.367667 5.879256 20 H 2.426527 4.132199 2.111833 5.758066 6.203611 21 H 3.670602 4.237155 2.006970 6.261865 6.755977 22 H 2.876359 2.634275 2.080291 4.654558 4.993395 16 17 18 19 20 16 H 0.000000 17 H 1.815590 0.000000 18 H 1.815545 1.802314 0.000000 19 C 6.928939 5.542300 5.867628 0.000000 20 H 7.220845 5.696128 6.326809 1.094555 0.000000 21 H 7.823635 6.475923 6.620089 1.093581 1.818000 22 H 6.071382 4.671741 4.884529 1.098184 1.807577 21 22 21 H 0.000000 22 H 1.820314 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3387442 0.6962605 0.5249718 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7572253099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000057 -0.000030 0.000001 Rot= 1.000000 -0.000023 0.000013 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204370317006 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=4.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.29D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.84D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.92D-07 Max=5.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.65D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.21D-09 Max=3.91D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003008942 -0.002574835 -0.002127794 2 6 0.000258712 -0.002395154 -0.001017800 3 6 -0.004898277 0.002273304 0.004204331 4 6 -0.002485181 -0.000815145 -0.002207812 5 1 -0.000402062 -0.000215229 -0.000060990 6 1 0.000109905 -0.000348798 -0.000116970 7 1 -0.000452778 0.000342656 0.000816096 8 1 -0.000004866 -0.000088366 -0.000416874 9 6 0.002915710 -0.000620472 -0.000082292 10 6 -0.003361942 0.001807819 0.002024587 11 8 -0.000586675 0.000110562 0.000401992 12 8 0.005763816 -0.001426508 -0.000420750 13 8 -0.002706147 0.003748553 0.000364954 14 8 0.004129256 -0.000826368 -0.000215369 15 6 0.002103619 -0.001275464 0.001131042 16 1 0.000183094 -0.000147393 0.000150706 17 1 0.000075117 -0.000048268 0.000074678 18 1 0.000194403 -0.000140148 0.000127646 19 6 0.001575496 0.002134049 -0.002010141 20 1 0.000145684 -0.000028959 -0.000180562 21 1 0.000243956 0.000117273 -0.000231162 22 1 0.000208102 0.000416891 -0.000207516 ------------------------------------------------------------------- Cartesian Forces: Max 0.005763816 RMS 0.001779300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001698275 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 5.89754 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419230 1.864839 0.078250 2 6 0 0.693733 0.883606 -0.794828 3 6 0 -1.941396 1.546552 -0.100257 4 6 0 -0.930466 2.432362 -0.103498 5 1 0 1.016206 2.131653 0.948082 6 1 0 0.119070 0.755559 -1.725195 7 1 0 -2.972117 1.807750 -0.343070 8 1 0 -1.051870 3.497750 -0.283736 9 6 0 1.521847 -0.289231 -0.498620 10 6 0 -1.758140 0.143583 0.384922 11 8 0 -1.321235 -0.177590 1.469192 12 8 0 1.183025 -1.436662 -0.689479 13 8 0 -2.219682 -0.793483 -0.505072 14 8 0 2.696791 0.065587 0.105671 15 6 0 3.560795 -1.024487 0.519260 16 1 0 4.503308 -0.514358 0.742833 17 1 0 3.128911 -1.497255 1.407242 18 1 0 3.670277 -1.751139 -0.292991 19 6 0 -2.176686 -2.180422 -0.040584 20 1 0 -2.502224 -2.245029 1.002455 21 1 0 -2.868693 -2.680050 -0.724226 22 1 0 -1.145380 -2.540305 -0.154684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341802 0.000000 3 C 2.388667 2.804609 0.000000 4 C 1.475396 2.348319 1.344117 0.000000 5 H 1.088200 2.167797 3.191985 2.232886 0.000000 6 H 2.138460 1.101007 2.740733 2.557947 3.137658 7 H 3.417894 3.807438 1.090673 2.148458 4.204605 8 H 2.227458 3.184665 2.152230 1.087325 2.767767 9 C 2.487681 1.465967 3.939904 3.684701 2.865187 10 C 2.792438 2.819774 1.495762 2.482359 3.459273 11 O 3.022492 3.211234 2.412559 3.072118 3.326829 12 O 3.474579 2.373637 4.359903 4.447422 3.929670 13 O 3.790883 3.374103 2.391042 3.497058 4.597722 14 O 2.902644 2.343565 4.873238 4.336170 2.793322 15 C 4.290935 3.686148 6.104764 5.701671 4.076768 16 H 4.773043 4.339535 6.818531 6.239016 4.382166 17 H 4.517993 4.055577 6.102895 5.848313 4.224136 18 H 4.876722 4.006686 6.511742 6.221288 4.864198 19 C 4.808018 4.265731 3.734870 4.778577 5.455824 20 H 5.126408 4.820034 3.988307 5.056831 5.615839 21 H 5.666605 5.039396 4.371885 5.502616 6.406367 22 H 4.680550 3.938945 4.164013 4.977572 5.264574 6 7 8 9 10 6 H 0.000000 7 H 3.545816 0.000000 8 H 3.311875 2.558704 0.000000 9 C 2.136318 4.961575 4.583821 0.000000 10 C 2.889815 2.184757 3.492328 3.424367 0.000000 11 O 3.626204 3.154565 4.080862 3.459459 1.212303 12 O 2.647743 5.283125 5.432109 1.211539 3.507416 13 O 3.059084 2.712713 4.452802 3.775361 1.372299 14 O 3.236167 5.947522 5.097434 1.368049 4.464356 15 C 4.477903 7.172455 6.509386 2.394575 5.447339 16 H 5.188968 7.902742 6.928986 3.237437 6.306085 17 H 4.893514 7.156059 6.729666 2.770250 5.255545 18 H 4.576660 7.535887 7.060424 2.606763 5.789408 19 C 4.090036 4.077956 5.793614 4.179180 2.399424 20 H 4.828539 4.296074 6.061132 4.719270 2.576912 21 H 4.661768 4.505144 6.454462 5.004373 3.230548 22 H 3.863685 4.719961 6.040157 3.507096 2.805335 11 12 13 14 15 11 O 0.000000 12 O 3.537858 0.000000 13 O 2.254828 3.467867 0.000000 14 O 4.250042 2.276072 5.028192 0.000000 15 C 5.045178 2.699024 5.875077 1.451144 0.000000 16 H 5.879312 3.731815 6.843520 2.001453 1.094782 17 H 4.642106 2.861185 5.723608 2.079252 1.094781 18 H 5.522366 2.538212 5.971072 2.099309 1.095336 19 C 2.650010 3.501699 1.463283 5.368121 5.879481 20 H 2.426289 4.134870 2.111742 5.759594 6.203499 21 H 3.669878 4.238353 2.007082 6.261139 6.754662 22 H 2.872336 2.631635 2.080453 4.649811 4.989989 16 17 18 19 20 16 H 0.000000 17 H 1.815625 0.000000 18 H 1.815626 1.802311 0.000000 19 C 6.929057 5.541865 5.868131 0.000000 20 H 7.220810 5.694971 6.326284 1.094569 0.000000 21 H 7.822332 6.474056 6.618683 1.093557 1.817958 22 H 6.067757 4.668740 4.881851 1.098237 1.807535 21 22 21 H 0.000000 22 H 1.820360 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3410448 0.6937245 0.5240089 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.6167866500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000068 -0.000028 -0.000020 Rot= 1.000000 -0.000025 0.000015 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205082223931 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.50D-04 Max=4.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.27D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.79D-06 Max=3.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.81D-07 Max=5.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.63D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002783856 -0.002453036 -0.002034723 2 6 0.000173507 -0.002354157 -0.000945451 3 6 -0.004476082 0.002091827 0.003871256 4 6 -0.002292836 -0.000810824 -0.002038258 5 1 -0.000363597 -0.000198748 -0.000069902 6 1 0.000094187 -0.000340607 -0.000105479 7 1 -0.000406873 0.000316457 0.000739958 8 1 -0.000005316 -0.000088693 -0.000384990 9 6 0.002738628 -0.000624136 -0.000090111 10 6 -0.003179701 0.001704116 0.001995145 11 8 -0.000721306 0.000140360 0.000532430 12 8 0.005631638 -0.001455843 -0.000406155 13 8 -0.002772635 0.003633932 0.000480120 14 8 0.003849212 -0.000687821 -0.000231721 15 6 0.001972043 -0.001111720 0.001042854 16 1 0.000170880 -0.000130464 0.000140186 17 1 0.000070363 -0.000038686 0.000067879 18 1 0.000183065 -0.000124517 0.000118339 19 6 0.001532133 0.002048907 -0.002044686 20 1 0.000142215 -0.000043470 -0.000185914 21 1 0.000241806 0.000115728 -0.000238652 22 1 0.000202525 0.000411395 -0.000212126 ------------------------------------------------------------------- Cartesian Forces: Max 0.005631638 RMS 0.001691441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 70 Maximum DWI gradient std dev = 0.001692675 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 6.07100 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413971 1.860130 0.074344 2 6 0 0.694002 0.879010 -0.796628 3 6 0 -1.949847 1.550438 -0.092936 4 6 0 -0.934718 2.430811 -0.107355 5 1 0 1.008142 2.127189 0.946414 6 1 0 0.121039 0.747672 -1.727578 7 1 0 -2.981681 1.814977 -0.326652 8 1 0 -1.051971 3.495922 -0.292463 9 6 0 1.527077 -0.290463 -0.498803 10 6 0 -1.764238 0.146848 0.388790 11 8 0 -1.322388 -0.177369 1.470089 12 8 0 1.191233 -1.438834 -0.690071 13 8 0 -2.223815 -0.788197 -0.504290 14 8 0 2.702271 0.064670 0.105319 15 6 0 3.564557 -1.026514 0.521228 16 1 0 4.507191 -0.517208 0.746000 17 1 0 3.130507 -1.498067 1.408784 18 1 0 3.674452 -1.753880 -0.290328 19 6 0 -2.173720 -2.176476 -0.044638 20 1 0 -2.498989 -2.246232 0.998166 21 1 0 -2.863109 -2.677415 -0.729930 22 1 0 -1.140546 -2.530815 -0.159726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341494 0.000000 3 C 2.389880 2.817079 0.000000 4 C 1.475687 2.352852 1.343783 0.000000 5 H 1.088516 2.166756 3.187882 2.230991 0.000000 6 H 2.137825 1.101001 2.757727 2.563728 3.136918 7 H 3.419545 3.821983 1.090543 2.148814 4.199627 8 H 2.226959 3.186037 2.151953 1.087416 2.766281 9 C 2.488484 1.466417 3.955078 3.690392 2.864086 10 C 2.789050 2.825636 1.495518 2.480071 3.452359 11 O 3.019014 3.212439 2.412896 3.072657 3.319125 12 O 3.474425 2.372972 4.377065 4.453468 3.927866 13 O 3.782376 3.373232 2.390289 3.490178 4.587980 14 O 2.908772 2.347298 4.887639 4.344139 2.798482 15 C 4.296349 3.688883 6.117723 5.708913 4.081897 16 H 4.780932 4.343909 6.831714 6.247672 4.390484 17 H 4.520817 4.055970 6.112163 5.853274 4.226192 18 H 4.881065 4.008932 6.526118 6.228127 4.868412 19 C 4.796300 4.257384 3.733944 4.771389 5.443158 20 H 5.118691 4.814937 3.988328 5.054093 5.606199 21 H 5.654681 5.030471 4.372018 5.495477 6.393820 22 H 4.663873 3.924043 4.161256 4.966170 5.247610 6 7 8 9 10 6 H 0.000000 7 H 3.567717 0.000000 8 H 3.314873 2.559400 0.000000 9 C 2.136482 4.979097 4.585932 0.000000 10 C 2.897287 2.185561 3.491092 3.436832 0.000000 11 O 3.628258 3.154516 4.083232 3.465368 1.212252 12 O 2.646233 5.304014 5.435244 1.211665 3.523228 13 O 3.058376 2.717063 4.446545 3.783775 1.372265 14 O 3.238636 5.963010 5.101574 1.368271 4.476250 15 C 4.479139 7.186529 6.513590 2.394486 5.458056 16 H 5.191998 7.916621 6.934544 3.237597 6.316597 17 H 4.892546 7.165671 6.732554 2.769149 5.263521 18 H 4.577139 7.552626 7.063958 2.606966 5.801147 19 C 4.080300 4.082160 5.787559 4.178422 2.398619 20 H 4.822623 4.299018 6.060686 4.719656 2.576438 21 H 4.650985 4.512015 6.448386 5.002468 3.230405 22 H 3.846848 4.722663 6.028849 3.500052 2.803523 11 12 13 14 15 11 O 0.000000 12 O 3.546248 0.000000 13 O 2.254740 3.481435 0.000000 14 O 4.256649 2.275172 5.036400 0.000000 15 C 5.050110 2.696279 5.883343 1.451619 0.000000 16 H 5.884198 3.729246 6.851504 2.001697 1.094749 17 H 4.645026 2.858231 5.729967 2.079556 1.094768 18 H 5.527464 2.534842 5.980624 2.099713 1.095336 19 C 2.648697 3.504798 1.463253 5.368474 5.879664 20 H 2.426376 4.137605 2.111625 5.761124 6.203368 21 H 3.669351 4.239499 2.007176 6.260201 6.753203 22 H 2.868461 2.628855 2.080604 4.644786 4.986443 16 17 18 19 20 16 H 0.000000 17 H 1.815662 0.000000 18 H 1.815706 1.802303 0.000000 19 C 6.929131 5.541435 5.868566 0.000000 20 H 7.220781 5.693820 6.325662 1.094580 0.000000 21 H 7.820881 6.472124 6.617088 1.093536 1.817916 22 H 6.063983 4.665692 4.879025 1.098294 1.807503 21 22 21 H 0.000000 22 H 1.820397 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3433858 0.6911832 0.5230527 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.4773281981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000079 -0.000025 -0.000041 Rot= 1.000000 -0.000027 0.000017 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205756417497 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=4.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.25D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.74D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.71D-07 Max=5.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.65D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.60D-08 Max=2.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.14D-09 Max=3.12D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002562410 -0.002339685 -0.001939286 2 6 0.000099987 -0.002311597 -0.000877222 3 6 -0.004083344 0.001929185 0.003565794 4 6 -0.002100881 -0.000805813 -0.001885158 5 1 -0.000327148 -0.000183840 -0.000076956 6 1 0.000079070 -0.000332195 -0.000094208 7 1 -0.000365075 0.000293556 0.000671170 8 1 -0.000003827 -0.000088854 -0.000356864 9 6 0.002569495 -0.000628798 -0.000100275 10 6 -0.003011312 0.001605178 0.001960406 11 8 -0.000848096 0.000167580 0.000649448 12 8 0.005483589 -0.001477015 -0.000395390 13 8 -0.002818122 0.003508673 0.000581036 14 8 0.003576730 -0.000558669 -0.000242485 15 6 0.001852872 -0.000949784 0.000959705 16 1 0.000159477 -0.000113117 0.000130014 17 1 0.000066962 -0.000029402 0.000061648 18 1 0.000173208 -0.000109027 0.000109525 19 6 0.001485384 0.001961501 -0.002070024 20 1 0.000138629 -0.000056596 -0.000190588 21 1 0.000238679 0.000114268 -0.000244781 22 1 0.000196130 0.000404451 -0.000215510 ------------------------------------------------------------------- Cartesian Forces: Max 0.005483589 RMS 0.001608243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.001699589 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 6.24445 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408875 1.855388 0.070422 2 6 0 0.694143 0.874250 -0.798390 3 6 0 -1.957982 1.554220 -0.085817 4 6 0 -0.938810 2.429185 -0.111124 5 1 0 1.000502 2.122826 0.944490 6 1 0 0.122753 0.739559 -1.729821 7 1 0 -2.990743 1.822064 -0.310927 8 1 0 -1.052019 3.493982 -0.301016 9 6 0 1.532253 -0.291772 -0.499020 10 6 0 -1.770336 0.150093 0.392796 11 8 0 -1.323796 -0.177095 1.471206 12 8 0 1.199653 -1.441155 -0.690682 13 8 0 -2.228231 -0.782819 -0.503319 14 8 0 2.707637 0.063895 0.104935 15 6 0 3.568293 -1.028320 0.523138 16 1 0 4.511017 -0.519783 0.749096 17 1 0 3.132123 -1.498697 1.410264 18 1 0 3.678632 -1.756392 -0.287729 19 6 0 -2.170692 -2.172495 -0.048960 20 1 0 -2.495675 -2.247813 0.993556 21 1 0 -2.857310 -2.674678 -0.736090 22 1 0 -1.135590 -2.520997 -0.165118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341209 0.000000 3 C 2.391051 2.829113 0.000000 4 C 1.475960 2.357264 1.343471 0.000000 5 H 1.088825 2.165739 3.183939 2.229150 0.000000 6 H 2.137244 1.100996 2.774144 2.569423 3.136210 7 H 3.421102 3.835929 1.090418 2.149173 4.194826 8 H 2.226471 3.187390 2.151687 1.087506 2.764815 9 C 2.489284 1.466853 3.969907 3.695974 2.862999 10 C 2.785842 2.831427 1.495277 2.477827 3.445806 11 O 3.015847 3.213793 2.413289 3.073219 3.312012 12 O 3.474450 2.372391 4.394176 4.459646 3.926246 13 O 3.774075 3.372419 2.389371 3.483302 4.578606 14 O 2.914608 2.350921 4.901576 4.351764 2.803276 15 C 4.301470 3.691469 6.130257 5.715821 4.086662 16 H 4.788487 4.348169 6.844451 6.255958 4.398327 17 H 4.523400 4.056203 6.121089 5.857933 4.228024 18 H 4.885134 4.011014 6.540056 6.234663 4.872277 19 C 4.784585 4.248715 3.732962 4.764122 5.430764 20 H 5.111247 4.809707 3.988686 5.051580 5.597155 21 H 5.642688 5.021114 4.372096 5.488228 6.381466 22 H 4.646891 3.908537 4.158126 4.954386 5.230603 6 7 8 9 10 6 H 0.000000 7 H 3.588723 0.000000 8 H 3.317894 2.560089 0.000000 9 C 2.136634 4.996116 4.587985 0.000000 10 C 2.904610 2.186346 3.489835 3.449300 0.000000 11 O 3.630335 3.154576 4.085516 3.471593 1.212196 12 O 2.644813 5.324681 5.438515 1.211791 3.539326 13 O 3.057624 2.721003 4.440206 3.792411 1.372230 14 O 3.241061 5.977929 5.105419 1.368498 4.488043 15 C 4.480286 7.200091 6.517494 2.394320 5.468693 16 H 5.194982 7.929963 6.939771 3.237718 6.327012 17 H 4.891445 7.174918 6.735160 2.767963 5.271419 18 H 4.577519 7.568782 7.067225 2.607048 5.812835 19 C 4.070042 4.086272 5.781343 4.177496 2.397884 20 H 4.816362 4.302403 6.060385 4.719966 2.576235 21 H 4.639536 4.518767 6.442106 5.000271 3.230361 22 H 3.829223 4.724937 6.017094 3.492609 2.801588 11 12 13 14 15 11 O 0.000000 12 O 3.555194 0.000000 13 O 2.254696 3.495554 0.000000 14 O 4.263475 2.274247 5.044768 0.000000 15 C 5.055290 2.693371 5.891822 1.452087 0.000000 16 H 5.889306 3.726530 6.859679 2.001950 1.094713 17 H 4.648179 2.855123 5.736522 2.079848 1.094756 18 H 5.532840 2.531222 5.990439 2.100111 1.095340 19 C 2.647595 3.507975 1.463200 5.368725 5.879828 20 H 2.426793 4.140387 2.111485 5.762646 6.203238 21 H 3.669025 4.240589 2.007250 6.259053 6.751632 22 H 2.864761 2.625955 2.080747 4.639503 4.982800 16 17 18 19 20 16 H 0.000000 17 H 1.815700 0.000000 18 H 1.815785 1.802293 0.000000 19 C 6.929184 5.541045 5.868964 0.000000 20 H 7.220775 5.692709 6.324971 1.094589 0.000000 21 H 7.819310 6.470169 6.615347 1.093518 1.817875 22 H 6.060101 4.662650 4.876104 1.098354 1.807481 21 22 21 H 0.000000 22 H 1.820425 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3457588 0.6886405 0.5221039 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3388248540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000090 -0.000021 -0.000061 Rot= 1.000000 -0.000029 0.000019 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206395261767 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.47D-04 Max=4.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.23D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.68D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.62D-07 Max=5.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.63D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.58D-08 Max=2.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.11D-09 Max=3.08D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002346700 -0.002233933 -0.001843237 2 6 0.000036816 -0.002267852 -0.000813409 3 6 -0.003718400 0.001783465 0.003286152 4 6 -0.001911717 -0.000799926 -0.001746093 5 1 -0.000292762 -0.000170355 -0.000082457 6 1 0.000064695 -0.000323621 -0.000083324 7 1 -0.000326998 0.000273548 0.000609124 8 1 -0.000000888 -0.000088846 -0.000331826 9 6 0.002408036 -0.000634566 -0.000112060 10 6 -0.002855371 0.001511099 0.001920927 11 8 -0.000967387 0.000191389 0.000753623 12 8 0.005322213 -0.001491036 -0.000388426 13 8 -0.002843233 0.003375605 0.000667585 14 8 0.003312586 -0.000439667 -0.000248356 15 6 0.001746181 -0.000790658 0.000881854 16 1 0.000148890 -0.000095435 0.000120234 17 1 0.000064868 -0.000020465 0.000056006 18 1 0.000164848 -0.000093779 0.000101248 19 6 0.001435721 0.001873942 -0.002085910 20 1 0.000134974 -0.000068147 -0.000194523 21 1 0.000234614 0.000112960 -0.000249462 22 1 0.000189017 0.000396277 -0.000217668 ------------------------------------------------------------------- Cartesian Forces: Max 0.005322213 RMS 0.001529501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.001720237 at pt 71 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 6.41791 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403966 1.850610 0.066494 2 6 0 0.694163 0.869328 -0.800112 3 6 0 -1.965792 1.557908 -0.078895 4 6 0 -0.942718 2.427483 -0.114807 5 1 0 0.993308 2.118556 0.942326 6 1 0 0.124198 0.731227 -1.731911 7 1 0 -2.999309 1.829042 -0.295866 8 1 0 -1.051978 3.491931 -0.309418 9 6 0 1.537368 -0.293166 -0.499275 10 6 0 -1.776438 0.153316 0.396932 11 8 0 -1.325472 -0.176769 1.472544 12 8 0 1.208258 -1.443621 -0.691319 13 8 0 -2.232913 -0.777368 -0.502165 14 8 0 2.712869 0.063265 0.104525 15 6 0 3.572013 -1.029879 0.524988 16 1 0 4.514786 -0.522034 0.752112 17 1 0 3.133791 -1.499133 1.411684 18 1 0 3.682842 -1.758648 -0.285196 19 6 0 -2.167609 -2.168487 -0.053542 20 1 0 -2.492286 -2.249765 0.988628 21 1 0 -2.851319 -2.671833 -0.742695 22 1 0 -1.130535 -2.510879 -0.170851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340945 0.000000 3 C 2.392189 2.840714 0.000000 4 C 1.476215 2.361540 1.343180 0.000000 5 H 1.089128 2.164751 3.180172 2.227367 0.000000 6 H 2.136715 1.100991 2.789968 2.574999 3.135535 7 H 3.422580 3.849292 1.090297 2.149530 4.190219 8 H 2.225987 3.188704 2.151428 1.087594 2.763370 9 C 2.490074 1.467273 3.984385 3.701428 2.861925 10 C 2.782832 2.837156 1.495040 2.475642 3.439639 11 O 3.013005 3.215309 2.413727 3.073811 3.305509 12 O 3.474640 2.371890 4.411217 4.465928 3.924806 13 O 3.766002 3.371669 2.388310 3.476452 4.569621 14 O 2.920116 2.354417 4.915025 4.359008 2.807672 15 C 4.306269 3.693900 6.142361 5.722368 4.091031 16 H 4.795660 4.352292 6.856721 6.263829 4.405645 17 H 4.525733 4.056283 6.129688 5.862288 4.229614 18 H 4.888912 4.012929 6.553562 6.240876 4.875768 19 C 4.772897 4.239744 3.731942 4.756790 5.418661 20 H 5.104085 4.804351 3.989383 5.049296 5.588716 21 H 5.630645 5.011343 4.372127 5.480878 6.369324 22 H 4.629645 3.892466 4.154653 4.942251 5.213592 6 7 8 9 10 6 H 0.000000 7 H 3.608839 0.000000 8 H 3.320898 2.560758 0.000000 9 C 2.136778 5.012642 4.589958 0.000000 10 C 2.911764 2.187108 3.488571 3.461768 0.000000 11 O 3.632429 3.154724 4.087731 3.478142 1.212134 12 O 2.643480 5.345122 5.441892 1.211916 3.555687 13 O 3.056813 2.724572 4.433810 3.801247 1.372194 14 O 3.243438 5.992267 5.108930 1.368729 4.499720 15 C 4.481352 7.213148 6.521065 2.394085 5.479258 16 H 5.197913 7.942760 6.944611 3.237803 6.337330 17 H 4.890230 7.183828 6.737475 2.766711 5.279266 18 H 4.577818 7.584378 7.070197 2.607016 5.824486 19 C 4.059267 4.090316 5.774984 4.176405 2.397230 20 H 4.809744 4.306236 6.060238 4.720195 2.576304 21 H 4.627426 4.525421 6.435631 4.997788 3.230416 22 H 3.810842 4.726824 6.004923 3.484798 2.799554 11 12 13 14 15 11 O 0.000000 12 O 3.564689 0.000000 13 O 2.254694 3.510176 0.000000 14 O 4.270514 2.273307 5.053266 0.000000 15 C 5.060733 2.690338 5.900506 1.452543 0.000000 16 H 5.894646 3.723700 6.868031 2.002211 1.094675 17 H 4.651599 2.851908 5.743281 2.080127 1.094745 18 H 5.538520 2.527399 6.000513 2.100499 1.095347 19 C 2.646710 3.511221 1.463127 5.368870 5.879999 20 H 2.427539 4.143202 2.111325 5.764147 6.203129 21 H 3.668902 4.241617 2.007306 6.257694 6.749980 22 H 2.861262 2.622953 2.080882 4.633983 4.979107 16 17 18 19 20 16 H 0.000000 17 H 1.815738 0.000000 18 H 1.815861 1.802279 0.000000 19 C 6.929235 5.540737 5.869362 0.000000 20 H 7.220807 5.691675 6.324242 1.094595 0.000000 21 H 7.817646 6.468239 6.613507 1.093503 1.817835 22 H 6.056155 4.659670 4.873143 1.098415 1.807467 21 22 21 H 0.000000 22 H 1.820442 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3481553 0.6861001 0.5211632 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.2012531179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000102 -0.000017 -0.000081 Rot= 1.000000 -0.000031 0.000021 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207000980606 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.46D-04 Max=4.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.21D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.64D-06 Max=3.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.53D-07 Max=5.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.56D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.08D-09 Max=3.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002138491 -0.002135029 -0.001748023 2 6 -0.000017266 -0.002223264 -0.000754137 3 6 -0.003379743 0.001652823 0.003030470 4 6 -0.001727409 -0.000792994 -0.001618887 5 1 -0.000260454 -0.000158156 -0.000086674 6 1 0.000051157 -0.000314952 -0.000072944 7 1 -0.000292301 0.000256032 0.000553240 8 1 0.000003075 -0.000088657 -0.000309292 9 6 0.002254056 -0.000641422 -0.000124862 10 6 -0.002710445 0.001421886 0.001877214 11 8 -0.001079450 0.000211214 0.000845648 12 8 0.005150085 -0.001498956 -0.000385108 13 8 -0.002848793 0.003237356 0.000739811 14 8 0.003057426 -0.000331259 -0.000250033 15 6 0.001651719 -0.000635258 0.000809410 16 1 0.000139105 -0.000077523 0.000110878 17 1 0.000064000 -0.000011916 0.000050951 18 1 0.000157956 -0.000078868 0.000093536 19 6 0.001383548 0.001788006 -0.002092267 20 1 0.000131282 -0.000077981 -0.000197665 21 1 0.000229652 0.000111851 -0.000252646 22 1 0.000181290 0.000387067 -0.000218622 ------------------------------------------------------------------- Cartesian Forces: Max 0.005150085 RMS 0.001455022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 70 Maximum DWI gradient std dev = 0.001755980 at pt 71 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 6.59137 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399263 1.845794 0.062573 2 6 0 0.694068 0.864245 -0.801795 3 6 0 -1.973274 1.561511 -0.072163 4 6 0 -0.946420 2.425706 -0.118409 5 1 0 0.986581 2.114372 0.939936 6 1 0 0.125363 0.722685 -1.733839 7 1 0 -3.007386 1.835936 -0.281438 8 1 0 -1.051813 3.489770 -0.317682 9 6 0 1.542412 -0.294650 -0.499573 10 6 0 -1.782545 0.156512 0.401188 11 8 0 -1.327427 -0.176395 1.474102 12 8 0 1.217023 -1.446231 -0.691987 13 8 0 -2.237842 -0.771862 -0.500837 14 8 0 2.717950 0.062779 0.104092 15 6 0 3.575729 -1.031169 0.526777 16 1 0 4.518499 -0.523913 0.755039 17 1 0 3.135541 -1.499361 1.413048 18 1 0 3.687110 -1.760621 -0.282731 19 6 0 -2.164483 -2.164459 -0.058377 20 1 0 -2.488827 -2.252076 0.983387 21 1 0 -2.845159 -2.668873 -0.749730 22 1 0 -1.125403 -2.500491 -0.176908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340701 0.000000 3 C 2.393303 2.851886 0.000000 4 C 1.476454 2.365666 1.342907 0.000000 5 H 1.089423 2.163794 3.176592 2.225649 0.000000 6 H 2.136233 1.100987 2.805187 2.580429 3.134894 7 H 3.423989 3.862087 1.090181 2.149881 4.185815 8 H 2.225504 3.189960 2.151175 1.087681 2.761950 9 C 2.490843 1.467673 3.998507 3.706738 2.860861 10 C 2.780040 2.842827 1.494811 2.473526 3.433879 11 O 3.010502 3.216999 2.414201 3.074441 3.299633 12 O 3.474986 2.371464 4.428169 4.472290 3.923541 13 O 3.758175 3.370982 2.387130 3.469649 4.561039 14 O 2.925265 2.357770 4.927965 4.365838 2.811638 15 C 4.310724 3.696170 6.154035 5.728533 4.094975 16 H 4.802408 4.356258 6.868505 6.271244 4.412389 17 H 4.527810 4.056224 6.137978 5.866338 4.230950 18 H 4.892382 4.014679 6.566645 6.246754 4.878867 19 C 4.761256 4.230489 3.730898 4.749410 5.406869 20 H 5.097206 4.798870 3.990416 5.047239 5.580880 21 H 5.618570 5.001176 4.372119 5.473437 6.357408 22 H 4.612174 3.875875 4.150869 4.929794 5.196612 6 7 8 9 10 6 H 0.000000 7 H 3.628073 0.000000 8 H 3.323854 2.561395 0.000000 9 C 2.136916 5.028682 4.591832 0.000000 10 C 2.918734 2.187848 3.487313 3.474228 0.000000 11 O 3.634533 3.154942 4.089892 3.485019 1.212066 12 O 2.642229 5.365334 5.445349 1.212040 3.572286 13 O 3.055929 2.727810 4.427383 3.810256 1.372160 14 O 3.245763 6.006013 5.112071 1.368963 4.511265 15 C 4.482345 7.225712 6.524274 2.393791 5.489760 16 H 5.200785 7.955005 6.949011 3.237855 6.347546 17 H 4.888922 7.192430 6.739495 2.765413 5.287093 18 H 4.578052 7.599441 7.072850 2.606879 5.836118 19 C 4.047983 4.094314 5.768499 4.175154 2.396661 20 H 4.802760 4.310514 6.060246 4.720336 2.576642 21 H 4.614665 4.531989 6.428969 4.995027 3.230566 22 H 3.791742 4.728360 5.992367 3.476648 2.797444 11 12 13 14 15 11 O 0.000000 12 O 3.574724 0.000000 13 O 2.254733 3.525252 0.000000 14 O 4.277757 2.272364 5.061862 0.000000 15 C 5.066459 2.687221 5.909386 1.452987 0.000000 16 H 5.900226 3.720793 6.876543 2.002477 1.094636 17 H 4.655325 2.848633 5.750257 2.080392 1.094736 18 H 5.544530 2.523423 6.010846 2.100878 1.095357 19 C 2.646045 3.514527 1.463037 5.368905 5.880203 20 H 2.428601 4.146033 2.111148 5.765609 6.203060 21 H 3.668976 4.242583 2.007344 6.256127 6.748285 22 H 2.857984 2.619872 2.081011 4.628248 4.975412 16 17 18 19 20 16 H 0.000000 17 H 1.815777 0.000000 18 H 1.815935 1.802262 0.000000 19 C 6.929306 5.540551 5.869801 0.000000 20 H 7.220894 5.690756 6.323510 1.094599 0.000000 21 H 7.815922 6.466385 6.611622 1.093491 1.817797 22 H 6.052191 4.656808 4.870204 1.098479 1.807463 21 22 21 H 0.000000 22 H 1.820450 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3505675 0.6835652 0.5202314 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.0645953528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000115 -0.000011 -0.000100 Rot= 1.000000 -0.000033 0.000022 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207575665482 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.44D-04 Max=4.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.94D-05 Max=9.89D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.59D-06 Max=3.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.44D-07 Max=5.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.60D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.54D-08 Max=2.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=3.01D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001939209 -0.002042321 -0.001654807 2 6 -0.000063476 -0.002178138 -0.000699372 3 6 -0.003065973 0.001535493 0.002796920 4 6 -0.001549681 -0.000784885 -0.001501664 5 1 -0.000230228 -0.000147119 -0.000089840 6 1 0.000038514 -0.000306250 -0.000063147 7 1 -0.000260657 0.000240640 0.000502963 8 1 0.000007705 -0.000088266 -0.000288758 9 6 0.002107419 -0.000649300 -0.000138153 10 6 -0.002575164 0.001337541 0.001829762 11 8 -0.001184477 0.000226723 0.000926267 12 8 0.004969782 -0.001501779 -0.000385189 13 8 -0.002835796 0.003096279 0.000797923 14 8 0.002811808 -0.000233574 -0.000248200 15 6 0.001568962 -0.000484425 0.000742353 16 1 0.000130096 -0.000059506 0.000101968 17 1 0.000064251 -0.000003791 0.000046467 18 1 0.000152463 -0.000064377 0.000086397 19 6 0.001329207 0.001705116 -0.002089196 20 1 0.000127566 -0.000086012 -0.000199972 21 1 0.000223841 0.000110960 -0.000254312 22 1 0.000173046 0.000376991 -0.000218410 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969782 RMS 0.001384627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.001807804 at pt 71 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 6.76482 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394782 1.840940 0.058665 2 6 0 0.693863 0.859003 -0.803438 3 6 0 -1.980421 1.565036 -0.065615 4 6 0 -0.949898 2.423855 -0.121928 5 1 0 0.980336 2.110267 0.937332 6 1 0 0.126238 0.713939 -1.735597 7 1 0 -3.014980 1.842771 -0.267611 8 1 0 -1.051497 3.487502 -0.325815 9 6 0 1.547377 -0.296232 -0.499920 10 6 0 -1.788659 0.159679 0.405554 11 8 0 -1.329673 -0.175976 1.475878 12 8 0 1.225919 -1.448984 -0.692695 13 8 0 -2.242994 -0.766320 -0.499345 14 8 0 2.722863 0.062436 0.103643 15 6 0 3.579456 -1.032168 0.528504 16 1 0 4.522157 -0.525370 0.757871 17 1 0 3.137407 -1.499371 1.414360 18 1 0 3.691464 -1.762285 -0.280333 19 6 0 -2.161326 -2.160414 -0.063450 20 1 0 -2.485304 -2.254723 0.977843 21 1 0 -2.838857 -2.665789 -0.757173 22 1 0 -1.120219 -2.489861 -0.183271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340474 0.000000 3 C 2.394402 2.862632 0.000000 4 C 1.476675 2.369634 1.342653 0.000000 5 H 1.089709 2.162871 3.173210 2.223999 0.000000 6 H 2.135796 1.100982 2.819790 2.585693 3.134289 7 H 3.425338 3.874330 1.090070 2.150220 4.181625 8 H 2.225020 3.191146 2.150925 1.087767 2.760554 9 C 2.491586 1.468053 4.012269 3.711891 2.859802 10 C 2.777479 2.848444 1.494591 2.471487 3.428544 11 O 3.008353 3.218876 2.414705 3.075115 3.294401 12 O 3.475475 2.371107 4.445015 4.478708 3.922443 13 O 3.750606 3.370353 2.385851 3.462911 4.552872 14 O 2.930027 2.360965 4.940378 4.372226 2.815147 15 C 4.314816 3.698275 6.165279 5.734300 4.098470 16 H 4.808694 4.360047 6.879786 6.278165 4.418517 17 H 4.529634 4.056041 6.145981 5.870089 4.232021 18 H 4.895535 4.016267 6.579320 6.252288 4.881556 19 C 4.749678 4.220968 3.729840 4.741993 5.395398 20 H 5.090603 4.793262 3.991775 5.045399 5.573638 21 H 5.606481 4.990633 4.372076 5.465910 6.345730 22 H 4.594519 3.858808 4.146804 4.917050 5.179697 6 7 8 9 10 6 H 0.000000 7 H 3.646436 0.000000 8 H 3.326740 2.561990 0.000000 9 C 2.137049 5.044245 4.593594 0.000000 10 C 2.925503 2.188564 3.486075 3.486672 0.000000 11 O 3.636647 3.155211 4.092011 3.492228 1.211993 12 O 2.641056 5.385310 5.448863 1.212160 3.589098 13 O 3.054954 2.730754 4.420948 3.819411 1.372129 14 O 3.248034 6.019159 5.114813 1.369196 4.522659 15 C 4.483275 7.237793 6.527097 2.393449 5.500207 16 H 5.203592 7.966690 6.952923 3.237878 6.357659 17 H 4.887547 7.200751 6.741219 2.764093 5.294929 18 H 4.578244 7.613999 7.075169 2.606652 5.847746 19 C 4.036202 4.098280 5.761902 4.173747 2.396180 20 H 4.795400 4.315225 6.060402 4.720380 2.577240 21 H 4.601268 4.538480 6.422127 4.991997 3.230808 22 H 3.771963 4.729581 5.979458 3.468191 2.795280 11 12 13 14 15 11 O 0.000000 12 O 3.585290 0.000000 13 O 2.254811 3.540730 0.000000 14 O 4.285197 2.271428 5.070520 0.000000 15 C 5.072487 2.684064 5.918452 1.453415 0.000000 16 H 5.906058 3.717847 6.885195 2.002745 1.094595 17 H 4.659395 2.845348 5.757460 2.080641 1.094727 18 H 5.550898 2.519348 6.021437 2.101245 1.095370 19 C 2.645596 3.517884 1.462933 5.368826 5.880470 20 H 2.429961 4.148866 2.110958 5.767015 6.203052 21 H 3.669241 4.243486 2.007364 6.254355 6.746586 22 H 2.854946 2.616735 2.081135 4.622318 4.971764 16 17 18 19 20 16 H 0.000000 17 H 1.815816 0.000000 18 H 1.816005 1.802244 0.000000 19 C 6.929422 5.540531 5.870323 0.000000 20 H 7.221050 5.689990 6.322813 1.094599 0.000000 21 H 7.814172 6.464660 6.609750 1.093482 1.817761 22 H 6.048255 4.654125 4.867349 1.098543 1.807466 21 22 21 H 0.000000 22 H 1.820448 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3529879 0.6810392 0.5193093 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.9288436736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000127 -0.000004 -0.000118 Rot= 1.000000 -0.000035 0.000024 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208121283248 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=4.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.89D-05 Max=9.75D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.54D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.35D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.52D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-09 Max=2.97D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001749958 -0.001955252 -0.001564468 2 6 -0.000102935 -0.002132785 -0.000648955 3 6 -0.002775760 0.001429899 0.002583733 4 6 -0.001379904 -0.000775484 -0.001392841 5 1 -0.000202061 -0.000137126 -0.000092154 6 1 0.000026791 -0.000297577 -0.000053974 7 1 -0.000231815 0.000227037 0.000457767 8 1 0.000012707 -0.000087655 -0.000269817 9 6 0.001967970 -0.000658081 -0.000151539 10 6 -0.002448278 0.001257973 0.001779061 11 8 -0.001282601 0.000237819 0.000996240 12 8 0.004783857 -0.001500398 -0.000388312 13 8 -0.002805353 0.002954459 0.000842298 14 8 0.002576214 -0.000146475 -0.000243506 15 6 0.001497138 -0.000338925 0.000680539 16 1 0.000121823 -0.000041523 0.000093518 17 1 0.000065489 0.000003882 0.000042524 18 1 0.000148259 -0.000050375 0.000079826 19 6 0.001272980 0.001626305 -0.002076959 20 1 0.000123822 -0.000092203 -0.000201415 21 1 0.000217228 0.000110290 -0.000254479 22 1 0.000164387 0.000366193 -0.000217088 ------------------------------------------------------------------- Cartesian Forces: Max 0.004783857 RMS 0.001318145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.001874602 at pt 71 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 6.93828 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390538 1.836046 0.054778 2 6 0 0.693554 0.853603 -0.805044 3 6 0 -1.987231 1.568491 -0.059245 4 6 0 -0.953137 2.421931 -0.125364 5 1 0 0.974586 2.106234 0.934525 6 1 0 0.126817 0.704997 -1.737179 7 1 0 -3.022098 1.849566 -0.254354 8 1 0 -1.051008 3.485131 -0.333818 9 6 0 1.552256 -0.297919 -0.500319 10 6 0 -1.794778 0.162815 0.410019 11 8 0 -1.332218 -0.175517 1.477870 12 8 0 1.234920 -1.451876 -0.693448 13 8 0 -2.248342 -0.760755 -0.497704 14 8 0 2.727592 0.062232 0.103182 15 6 0 3.583207 -1.032853 0.530171 16 1 0 4.525764 -0.526359 0.760600 17 1 0 3.139424 -1.499153 1.415625 18 1 0 3.695936 -1.763619 -0.278000 19 6 0 -2.158149 -2.156353 -0.068749 20 1 0 -2.481723 -2.257678 0.972009 21 1 0 -2.832444 -2.662572 -0.764996 22 1 0 -1.115009 -2.479022 -0.189917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340264 0.000000 3 C 2.395490 2.872958 0.000000 4 C 1.476880 2.373437 1.342416 0.000000 5 H 1.089986 2.161981 3.170033 2.222419 0.000000 6 H 2.135400 1.100977 2.833776 2.590774 3.133717 7 H 3.426636 3.886035 1.089964 2.150545 4.177655 8 H 2.224532 3.192254 2.150677 1.087854 2.759182 9 C 2.492294 1.468411 4.025668 3.716876 2.858747 10 C 2.775159 2.854008 1.494381 2.469535 3.423648 11 O 3.006571 3.220953 2.415229 3.075841 3.289827 12 O 3.476098 2.370815 4.461736 4.485163 3.921507 13 O 3.743301 3.369772 2.384495 3.456253 4.545126 14 O 2.934380 2.363992 4.952248 4.378148 2.818174 15 C 4.318532 3.700218 6.176097 5.739658 4.101496 16 H 4.814483 4.363642 6.890548 6.284561 4.423987 17 H 4.531207 4.055751 6.153721 5.873551 4.232824 18 H 4.898366 4.017702 6.591601 6.257476 4.883823 19 C 4.738177 4.211197 3.728776 4.734548 5.384259 20 H 5.084267 4.787522 3.993442 5.043763 5.566975 21 H 5.594391 4.979734 4.371998 5.458305 6.334301 22 H 4.576720 3.841311 4.142488 4.904050 5.162882 6 7 8 9 10 6 H 0.000000 7 H 3.663943 0.000000 8 H 3.329541 2.562535 0.000000 9 C 2.137180 5.059339 4.595234 0.000000 10 C 2.932056 2.189255 3.484864 3.499090 0.000000 11 O 3.638768 3.155512 4.094098 3.499773 1.211915 12 O 2.639956 5.405047 5.452416 1.212277 3.606097 13 O 3.053868 2.733441 4.414523 3.828677 1.372101 14 O 3.250247 6.031695 5.117131 1.369430 4.533884 15 C 4.484153 7.249405 6.529518 2.393073 5.510606 16 H 5.206330 7.977806 6.956306 3.237878 6.367663 17 H 4.886129 7.208822 6.742653 2.762772 5.302804 18 H 4.578414 7.628083 7.077144 2.606351 5.859391 19 C 4.023936 4.102225 5.755204 4.172186 2.395787 20 H 4.787653 4.320350 6.060692 4.720317 2.578082 21 H 4.587253 4.544900 6.415114 4.988710 3.231133 22 H 3.751550 4.730520 5.966232 3.459460 2.793082 11 12 13 14 15 11 O 0.000000 12 O 3.596376 0.000000 13 O 2.254923 3.556554 0.000000 14 O 4.292826 2.270509 5.079202 0.000000 15 C 5.078835 2.680909 5.927691 1.453825 0.000000 16 H 5.912151 3.714901 6.893967 2.003013 1.094554 17 H 4.663847 2.842105 5.764901 2.080874 1.094719 18 H 5.557651 2.515230 6.032284 2.101599 1.095384 19 C 2.645355 3.521287 1.462816 5.368627 5.880827 20 H 2.431594 4.151687 2.110758 5.768345 6.203127 21 H 3.669682 4.244333 2.007369 6.252383 6.744925 22 H 2.852162 2.613569 2.081253 4.616218 4.968216 16 17 18 19 20 16 H 0.000000 17 H 1.815854 0.000000 18 H 1.816072 1.802225 0.000000 19 C 6.929604 5.540719 5.870975 0.000000 20 H 7.221290 5.689415 6.322190 1.094597 0.000000 21 H 7.812431 6.463115 6.607952 1.093476 1.817727 22 H 6.044395 4.651679 4.864644 1.098607 1.807476 21 22 21 H 0.000000 22 H 1.820436 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3554098 0.6785250 0.5183976 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.7940019769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000140 0.000005 -0.000135 Rot= 1.000000 -0.000036 0.000025 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208639683827 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.42D-04 Max=4.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.83D-05 Max=9.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.50D-06 Max=2.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.27D-07 Max=5.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.57D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.50D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.94D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001571529 -0.001873342 -0.001477647 2 6 -0.000136711 -0.002087487 -0.000602616 3 6 -0.002507836 0.001334609 0.002389241 4 6 -0.001219109 -0.000764715 -0.001291136 5 1 -0.000175917 -0.000128071 -0.000093781 6 1 0.000015981 -0.000288990 -0.000045436 7 1 -0.000205544 0.000214934 0.000417173 8 1 0.000017845 -0.000086807 -0.000252143 9 6 0.001835578 -0.000667598 -0.000164674 10 6 -0.002328701 0.001183097 0.001725602 11 8 -0.001373901 0.000244600 0.001056326 12 8 0.004594774 -0.001495616 -0.000394063 13 8 -0.002758687 0.002813671 0.000873455 14 8 0.002351054 -0.000069578 -0.000236572 15 6 0.001435283 -0.000199438 0.000623727 16 1 0.000114239 -0.000023722 0.000085531 17 1 0.000067564 0.000011083 0.000039079 18 1 0.000145205 -0.000036926 0.000073802 19 6 0.001215107 0.001552252 -0.002055965 20 1 0.000120035 -0.000096569 -0.000201980 21 1 0.000209866 0.000109823 -0.000253194 22 1 0.000155405 0.000354790 -0.000214730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004594774 RMS 0.001255416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.001954525 at pt 71 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 7.11174 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386540 1.831113 0.050919 2 6 0 0.693143 0.848047 -0.806611 3 6 0 -1.993701 1.571883 -0.053045 4 6 0 -0.956124 2.419937 -0.128713 5 1 0 0.969343 2.102268 0.931524 6 1 0 0.127095 0.695866 -1.738582 7 1 0 -3.028748 1.856339 -0.241637 8 1 0 -1.050328 3.482662 -0.341685 9 6 0 1.557040 -0.299718 -0.500773 10 6 0 -1.800900 0.165916 0.414570 11 8 0 -1.335074 -0.175025 1.480075 12 8 0 1.244004 -1.454907 -0.694255 13 8 0 -2.253857 -0.755183 -0.495927 14 8 0 2.732123 0.062162 0.102713 15 6 0 3.586997 -1.033207 0.531777 16 1 0 4.529324 -0.526834 0.763222 17 1 0 3.141624 -1.498699 1.416850 18 1 0 3.700558 -1.764599 -0.275733 19 6 0 -2.154966 -2.152276 -0.074254 20 1 0 -2.478091 -2.260906 0.965901 21 1 0 -2.825952 -2.659213 -0.773167 22 1 0 -1.109800 -2.468005 -0.196821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340067 0.000000 3 C 2.396572 2.882869 0.000000 4 C 1.477068 2.377071 1.342195 0.000000 5 H 1.090253 2.161127 3.167068 2.220910 0.000000 6 H 2.135043 1.100972 2.847142 2.595663 3.133180 7 H 3.427888 3.897220 1.089864 2.150852 4.173909 8 H 2.224038 3.193281 2.150429 1.087941 2.757829 9 C 2.492965 1.468748 4.038702 3.721686 2.857691 10 C 2.773087 2.859517 1.494181 2.467673 3.419202 11 O 3.005167 3.223240 2.415768 3.076626 3.285925 12 O 3.476845 2.370584 4.478319 4.491639 3.920725 13 O 3.736263 3.369225 2.383078 3.449687 4.537803 14 O 2.938303 2.366838 4.963560 4.383586 2.820700 15 C 4.321861 3.701999 6.186494 5.744598 4.104037 16 H 4.819745 4.367031 6.900780 6.290401 4.428765 17 H 4.532538 4.055374 6.161220 5.876735 4.233356 18 H 4.900874 4.018993 6.603506 6.262320 4.885659 19 C 4.726766 4.201193 3.727710 4.727084 5.373457 20 H 5.078181 4.781644 3.995392 5.042307 5.560869 21 H 5.582315 4.968503 4.371886 5.450628 6.323127 22 H 4.558818 3.823434 4.137952 4.890831 5.146201 6 7 8 9 10 6 H 0.000000 7 H 3.680610 0.000000 8 H 3.332249 2.563023 0.000000 9 C 2.137312 5.073972 4.596747 0.000000 10 C 2.938380 2.189919 3.483688 3.511471 0.000000 11 O 3.640899 3.155830 4.096165 3.507653 1.211832 12 O 2.638925 5.424539 5.455992 1.212389 3.623258 13 O 3.052649 2.735903 4.408129 3.838021 1.372078 14 O 3.252401 6.043614 5.119008 1.369661 4.544921 15 C 4.484991 7.260560 6.531524 2.392675 5.520966 16 H 5.208995 7.988348 6.959123 3.237859 6.377553 17 H 4.884695 7.216672 6.743802 2.761474 5.310749 18 H 4.578586 7.641722 7.078773 2.605991 5.871069 19 C 4.011198 4.106155 5.748416 4.170478 2.395481 20 H 4.779511 4.325861 6.061095 4.720135 2.579151 21 H 4.572643 4.551248 6.407937 4.985181 3.231533 22 H 3.730551 4.731206 5.952727 3.450491 2.790870 11 12 13 14 15 11 O 0.000000 12 O 3.607970 0.000000 13 O 2.255068 3.572671 0.000000 14 O 4.300636 2.269615 5.087869 0.000000 15 C 5.085522 2.677798 5.937091 1.454215 0.000000 16 H 5.918514 3.711992 6.902835 2.003277 1.094513 17 H 4.668719 2.838951 5.772586 2.081090 1.094711 18 H 5.564818 2.511121 6.043382 2.101939 1.095401 19 C 2.645314 3.524731 1.462689 5.368305 5.881304 20 H 2.433467 4.154484 2.110551 5.769581 6.203306 21 H 3.670287 4.245129 2.007358 6.250219 6.743344 22 H 2.849647 2.610403 2.081367 4.609972 4.964817 16 17 18 19 20 16 H 0.000000 17 H 1.815891 0.000000 18 H 1.816134 1.802206 0.000000 19 C 6.929875 5.541158 5.871802 0.000000 20 H 7.221630 5.689069 6.321683 1.094592 0.000000 21 H 7.810737 6.461805 6.606293 1.093474 1.817694 22 H 6.040658 4.649527 4.862156 1.098672 1.807493 21 22 21 H 0.000000 22 H 1.820415 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3578269 0.6760253 0.5174972 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.6600874053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000154 0.000014 -0.000151 Rot= 1.000000 -0.000038 0.000026 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209132607822 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.41D-04 Max=4.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.78D-05 Max=9.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.14D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.46D-06 Max=2.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.20D-07 Max=5.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.55D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.48D-08 Max=2.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.98D-09 Max=2.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001404444 -0.001796177 -0.001394755 2 6 -0.000165779 -0.002042513 -0.000560005 3 6 -0.002260997 0.001248390 0.002211895 4 6 -0.001068009 -0.000752538 -0.001195543 5 1 -0.000151743 -0.000119861 -0.000094861 6 1 0.000006055 -0.000280549 -0.000037517 7 1 -0.000181636 0.000204082 0.000380730 8 1 0.000022938 -0.000085711 -0.000235492 9 6 0.001710120 -0.000677639 -0.000177283 10 6 -0.002215523 0.001112785 0.001669880 11 8 -0.001458425 0.000247330 0.001107266 12 8 0.004404874 -0.001488118 -0.000401982 13 8 -0.002697097 0.002675402 0.000892060 14 8 0.002136660 -0.000002314 -0.000227972 15 6 0.001382286 -0.000066561 0.000571588 16 1 0.000107283 -0.000006258 0.000078001 17 1 0.000070312 0.000017800 0.000036078 18 1 0.000143142 -0.000024080 0.000068293 19 6 0.001155799 0.001483296 -0.002026762 20 1 0.000116178 -0.000099169 -0.000201664 21 1 0.000201812 0.000109526 -0.000250535 22 1 0.000146194 0.000342877 -0.000211421 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404874 RMS 0.001196291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.002044982 at pt 71 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 7.28519 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382795 1.826139 0.047091 2 6 0 0.692634 0.842337 -0.808142 3 6 0 -1.999832 1.575216 -0.047010 4 6 0 -0.958852 2.417878 -0.131970 5 1 0 0.964613 2.098362 0.928337 6 1 0 0.127068 0.686552 -1.739802 7 1 0 -3.034937 1.863102 -0.229428 8 1 0 -1.049443 3.480103 -0.349406 9 6 0 1.561723 -0.301635 -0.501284 10 6 0 -1.807019 0.168983 0.419195 11 8 0 -1.338248 -0.174505 1.482489 12 8 0 1.253147 -1.458075 -0.695121 13 8 0 -2.259506 -0.749614 -0.494035 14 8 0 2.736440 0.062223 0.102240 15 6 0 3.590842 -1.033214 0.533325 16 1 0 4.532838 -0.526752 0.765732 17 1 0 3.144040 -1.498001 1.418038 18 1 0 3.705360 -1.765209 -0.273528 19 6 0 -2.151791 -2.148181 -0.079946 20 1 0 -2.474417 -2.264367 0.959539 21 1 0 -2.819416 -2.655702 -0.781648 22 1 0 -1.104620 -2.456843 -0.203955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339884 0.000000 3 C 2.397651 2.892370 0.000000 4 C 1.477239 2.380534 1.341989 0.000000 5 H 1.090510 2.160308 3.164319 2.219473 0.000000 6 H 2.134723 1.100965 2.859890 2.600353 3.132676 7 H 3.429100 3.907897 1.089770 2.151140 4.170392 8 H 2.223536 3.194226 2.150180 1.088029 2.756493 9 C 2.493594 1.469064 4.051371 3.726317 2.856632 10 C 2.771266 2.864966 1.493993 2.465907 3.415212 11 O 3.004153 3.225746 2.416316 3.077477 3.282708 12 O 3.477709 2.370410 4.494750 4.498121 3.920091 13 O 3.729488 3.368695 2.381617 3.443225 4.530900 14 O 2.941783 2.369497 4.974304 4.388525 2.822706 15 C 4.324799 3.703624 6.196477 5.749119 4.106078 16 H 4.824458 4.370200 6.910470 6.295663 4.432820 17 H 4.533638 4.054929 6.168504 5.879656 4.233619 18 H 4.903062 4.020152 6.615055 6.266827 4.887060 19 C 4.715453 4.190970 3.726643 4.719609 5.362997 20 H 5.072324 4.775617 3.997596 5.041006 5.555295 21 H 5.570266 4.956962 4.371737 5.442884 6.312214 22 H 4.540856 3.805227 4.133224 4.877431 5.129688 6 7 8 9 10 6 H 0.000000 7 H 3.696455 0.000000 8 H 3.334862 2.563450 0.000000 9 C 2.137445 5.088151 4.598129 0.000000 10 C 2.944459 2.190556 3.482554 3.523802 0.000000 11 O 3.643038 3.156146 4.098219 3.515870 1.211744 12 O 2.637960 5.443781 5.459582 1.212496 3.640554 13 O 3.051270 2.738174 4.401781 3.847405 1.372062 14 O 3.254494 6.054913 5.120429 1.369889 4.555753 15 C 4.485803 7.271271 6.533106 2.392268 5.531293 16 H 5.211584 7.998310 6.961341 3.237828 6.387325 17 H 4.883272 7.224328 6.744677 2.760220 5.318788 18 H 4.578783 7.654945 7.080056 2.605590 5.882796 19 C 3.998004 4.110071 5.741547 4.168626 2.395258 20 H 4.770963 4.331724 6.061586 4.719824 2.580424 21 H 4.557465 4.557520 6.400604 4.981426 3.231999 22 H 3.709018 4.731670 5.938984 3.441323 2.788663 11 12 13 14 15 11 O 0.000000 12 O 3.620064 0.000000 13 O 2.255241 3.589023 0.000000 14 O 4.308620 2.268756 5.096480 0.000000 15 C 5.092565 2.674772 5.946635 1.454585 0.000000 16 H 5.925155 3.709155 6.911774 2.003536 1.094474 17 H 4.674045 2.835933 5.780520 2.081288 1.094704 18 H 5.572424 2.507074 6.054724 2.102264 1.095419 19 C 2.645459 3.528213 1.462553 5.367857 5.881929 20 H 2.435545 4.157251 2.110342 5.770703 6.203609 21 H 3.671037 4.245887 2.007334 6.247872 6.741886 22 H 2.847410 2.607267 2.081475 4.603606 4.961619 16 17 18 19 20 16 H 0.000000 17 H 1.815926 0.000000 18 H 1.816192 1.802187 0.000000 19 C 6.930258 5.541888 5.872849 0.000000 20 H 7.222083 5.688989 6.321333 1.094585 0.000000 21 H 7.809126 6.460781 6.604836 1.093474 1.817664 22 H 6.037091 4.647725 4.859949 1.098735 1.807515 21 22 21 H 0.000000 22 H 1.820384 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3602336 0.6735428 0.5166088 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5271314500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000167 0.000025 -0.000165 Rot= 1.000000 -0.000039 0.000027 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209601694041 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.39D-04 Max=4.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.73D-05 Max=9.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.13D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=2.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.12D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.54D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.46D-08 Max=2.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-09 Max=2.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001248964 -0.001723400 -0.001316043 2 6 -0.000191019 -0.001998132 -0.000520709 3 6 -0.002034056 0.001170172 0.002050246 4 6 -0.000927041 -0.000738957 -0.001105292 5 1 -0.000129475 -0.000112398 -0.000095509 6 1 -0.000003038 -0.000272304 -0.000030180 7 1 -0.000159906 0.000194274 0.000348041 8 1 0.000027853 -0.000084365 -0.000219684 9 6 0.001591458 -0.000687954 -0.000189148 10 6 -0.002107999 0.001046891 0.001612392 11 8 -0.001536222 0.000246402 0.001149778 12 8 0.004216334 -0.001478465 -0.000411585 13 8 -0.002621960 0.002540867 0.000898893 14 8 0.001933292 0.000056026 -0.000218232 15 6 0.001336954 0.000059207 0.000523737 16 1 0.000100893 0.000010705 0.000070914 17 1 0.000073568 0.000024028 0.000033464 18 1 0.000141895 -0.000011878 0.000063259 19 6 0.001095242 0.001419501 -0.001990004 20 1 0.000112222 -0.000100104 -0.000200477 21 1 0.000193128 0.000109356 -0.000246603 22 1 0.000136843 0.000330530 -0.000207258 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216334 RMS 0.001140626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.002142630 at pt 71 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 7.45865 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379309 1.821127 0.043299 2 6 0 0.692029 0.836474 -0.809636 3 6 0 -2.005622 1.578497 -0.041131 4 6 0 -0.961315 2.415757 -0.135129 5 1 0 0.960399 2.094512 0.924971 6 1 0 0.126732 0.677060 -1.740836 7 1 0 -3.040675 1.869866 -0.217699 8 1 0 -1.048343 3.477460 -0.356966 9 6 0 1.566296 -0.303677 -0.501854 10 6 0 -1.813131 0.172013 0.423881 11 8 0 -1.341747 -0.173964 1.485106 12 8 0 1.262328 -1.461381 -0.696054 13 8 0 -2.265257 -0.744060 -0.492046 14 8 0 2.740533 0.062407 0.101767 15 6 0 3.594753 -1.032858 0.534813 16 1 0 4.536310 -0.526077 0.768123 17 1 0 3.146699 -1.497054 1.419196 18 1 0 3.710368 -1.765430 -0.271385 19 6 0 -2.148639 -2.144065 -0.085803 20 1 0 -2.470712 -2.268016 0.952946 21 1 0 -2.812874 -2.652030 -0.790399 22 1 0 -1.099496 -2.445573 -0.211289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339714 0.000000 3 C 2.398728 2.901469 0.000000 4 C 1.477394 2.383829 1.341796 0.000000 5 H 1.090757 2.159523 3.161789 2.218107 0.000000 6 H 2.134438 1.100958 2.872024 2.604843 3.132204 7 H 3.430275 3.918083 1.089682 2.151407 4.167104 8 H 2.223025 3.195092 2.149930 1.088118 2.755169 9 C 2.494178 1.469359 4.063674 3.730767 2.855565 10 C 2.769696 2.870349 1.493816 2.464238 3.411681 11 O 3.003536 3.228478 2.416868 3.078399 3.280184 12 O 3.478681 2.370291 4.511017 4.504600 3.919599 13 O 3.722970 3.368159 2.380127 3.436873 4.524410 14 O 2.944808 2.371962 4.984470 4.392955 2.824180 15 C 4.327343 3.705098 6.206053 5.753219 4.107613 16 H 4.828602 4.373141 6.919610 6.300328 4.436127 17 H 4.534519 4.054435 6.175596 5.882329 4.233616 18 H 4.904934 4.021193 6.626267 6.271006 4.888021 19 C 4.704247 4.180544 3.725576 4.712127 5.352879 20 H 5.066673 4.769433 4.000020 5.039833 5.550221 21 H 5.558257 4.945137 4.371546 5.435081 6.301567 22 H 4.522877 3.786743 4.128336 4.863890 5.113378 6 7 8 9 10 6 H 0.000000 7 H 3.711496 0.000000 8 H 3.337385 2.563814 0.000000 9 C 2.137584 5.101884 4.599383 0.000000 10 C 2.950278 2.191163 3.481466 3.536071 0.000000 11 O 3.645185 3.156445 4.100270 3.524422 1.211653 12 O 2.637058 5.462771 5.463179 1.212595 3.657961 13 O 3.049700 2.740283 4.395493 3.856790 1.372053 14 O 3.256523 6.065587 5.121387 1.370113 4.566359 15 C 4.486599 7.281552 6.534262 2.391866 5.541592 16 H 5.214095 8.007690 6.962936 3.237790 6.396971 17 H 4.881882 7.231817 6.745288 2.759032 5.326946 18 H 4.579027 7.667780 7.080999 2.605165 5.894585 19 C 3.984369 4.113973 5.734608 4.166638 2.395112 20 H 4.762001 4.337896 6.062137 4.719376 2.581872 21 H 4.541746 4.563707 6.393128 4.977464 3.232519 22 H 3.687003 4.731938 5.925046 3.431996 2.786481 11 12 13 14 15 11 O 0.000000 12 O 3.632645 0.000000 13 O 2.255440 3.605554 0.000000 14 O 4.316771 2.267937 5.104992 0.000000 15 C 5.099979 2.671867 5.956304 1.454932 0.000000 16 H 5.932082 3.706422 6.920755 2.003786 1.094435 17 H 4.679856 2.833092 5.788705 2.081468 1.094698 18 H 5.580492 2.503136 6.066299 2.102572 1.095437 19 C 2.645776 3.531736 1.462411 5.367281 5.882729 20 H 2.437789 4.159982 2.110132 5.771695 6.204057 21 H 3.671914 4.246624 2.007299 6.245355 6.740593 22 H 2.845462 2.604198 2.081578 4.597151 4.958671 16 17 18 19 20 16 H 0.000000 17 H 1.815959 0.000000 18 H 1.816246 1.802169 0.000000 19 C 6.930773 5.542946 5.874161 0.000000 20 H 7.222663 5.689207 6.321181 1.094575 0.000000 21 H 7.807635 6.460092 6.603645 1.093477 1.817634 22 H 6.033741 4.646326 4.858087 1.098797 1.807541 21 22 21 H 0.000000 22 H 1.820345 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3626247 0.6710800 0.5157333 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.3951799434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000180 0.000036 -0.000178 Rot= 1.000000 -0.000039 0.000027 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210048486703 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.38D-04 Max=4.54D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.68D-05 Max=9.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.05D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.53D-07 Max=9.86D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.44D-08 Max=2.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.93D-09 Max=2.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001105148 -0.001654678 -0.001241599 2 6 -0.000213249 -0.001954550 -0.000484295 3 6 -0.001825884 0.001099023 0.001902980 4 6 -0.000796378 -0.000724008 -0.001019823 5 1 -0.000109034 -0.000105611 -0.000095819 6 1 -0.000011350 -0.000264303 -0.000023384 7 1 -0.000140180 0.000185334 0.000318722 8 1 0.000032492 -0.000082771 -0.000204601 9 6 0.001479494 -0.000698291 -0.000200065 10 6 -0.002005543 0.000985285 0.001553644 11 8 -0.001607349 0.000242285 0.001184540 12 8 0.004031117 -0.001467114 -0.000422396 13 8 -0.002534713 0.002411014 0.000894846 14 8 0.001741130 0.000106228 -0.000207832 15 6 0.001298059 0.000177445 0.000479745 16 1 0.000094998 0.000027025 0.000064253 17 1 0.000077169 0.000029768 0.000031177 18 1 0.000141282 -0.000000353 0.000058656 19 6 0.001033637 0.001360701 -0.001946443 20 1 0.000108131 -0.000099508 -0.000198442 21 1 0.000183885 0.000109260 -0.000241520 22 1 0.000127436 0.000317818 -0.000202345 ------------------------------------------------------------------- Cartesian Forces: Max 0.004031117 RMS 0.001088286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.002243150 at pt 71 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 7.63211 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376083 1.816077 0.039546 2 6 0 0.691329 0.830460 -0.811092 3 6 0 -2.011076 1.581728 -0.035403 4 6 0 -0.963510 2.413579 -0.138184 5 1 0 0.956704 2.090714 0.921432 6 1 0 0.126085 0.667395 -1.741682 7 1 0 -3.045972 1.876640 -0.206420 8 1 0 -1.047022 3.474743 -0.364348 9 6 0 1.570755 -0.305848 -0.502485 10 6 0 -1.819230 0.175005 0.428615 11 8 0 -1.345576 -0.173409 1.487922 12 8 0 1.271531 -1.464821 -0.697060 13 8 0 -2.271072 -0.738530 -0.489981 14 8 0 2.744392 0.062709 0.101295 15 6 0 3.598743 -1.032129 0.536243 16 1 0 4.539742 -0.524778 0.770393 17 1 0 3.149627 -1.495854 1.420327 18 1 0 3.715608 -1.765249 -0.269301 19 6 0 -2.145526 -2.139924 -0.091803 20 1 0 -2.466990 -2.271806 0.946147 21 1 0 -2.806366 -2.648190 -0.799376 22 1 0 -1.094459 -2.434233 -0.218793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339554 0.000000 3 C 2.399805 2.910170 0.000000 4 C 1.477533 2.386956 1.341617 0.000000 5 H 1.090994 2.158773 3.159480 2.216810 0.000000 6 H 2.134185 1.100949 2.883548 2.609134 3.131763 7 H 3.431417 3.927790 1.089600 2.151653 4.164048 8 H 2.222506 3.195884 2.149677 1.088207 2.753849 9 C 2.494716 1.469634 4.075613 3.735036 2.854489 10 C 2.768373 2.875656 1.493650 2.462668 3.408609 11 O 3.003324 3.231439 2.417419 3.079399 3.278361 12 O 3.479757 2.370222 4.527114 4.511068 3.919242 13 O 3.716698 3.367590 2.378621 3.430637 4.518323 14 O 2.947372 2.374228 4.994054 4.396870 2.825111 15 C 4.329495 3.706428 6.215231 5.756901 4.108636 16 H 4.832163 4.375848 6.928195 6.304382 4.438667 17 H 4.535195 4.053912 6.182518 5.884770 4.233353 18 H 4.906497 4.022128 6.637159 6.274866 4.888543 19 C 4.693155 4.169928 3.724507 4.704647 5.343105 20 H 5.061202 4.763078 4.002627 5.038755 5.545616 21 H 5.546300 4.933053 4.371309 5.427227 6.291191 22 H 4.504927 3.768034 4.123320 4.850251 5.097306 6 7 8 9 10 6 H 0.000000 7 H 3.725754 0.000000 8 H 3.339825 2.564113 0.000000 9 C 2.137728 5.115181 4.600512 0.000000 10 C 2.955822 2.191741 3.480427 3.548262 0.000000 11 O 3.647338 3.156714 4.102323 3.533305 1.211558 12 O 2.636214 5.481507 5.466780 1.212688 3.675455 13 O 3.047908 2.742260 4.389277 3.866136 1.372051 14 O 3.258487 6.075635 5.121876 1.370331 4.576722 15 C 4.487391 7.291414 6.534990 2.391480 5.551863 16 H 5.216528 8.016484 6.963888 3.237751 6.406483 17 H 4.880549 7.239163 6.745648 2.757927 5.335242 18 H 4.579339 7.680253 7.081610 2.604731 5.906446 19 C 3.970309 4.117855 5.727607 4.164521 2.395036 20 H 4.752616 4.344333 6.062716 4.718782 2.583469 21 H 4.525517 4.569802 6.385519 4.973318 3.233083 22 H 3.664562 4.732038 5.910959 3.422553 2.784340 11 12 13 14 15 11 O 0.000000 12 O 3.645701 0.000000 13 O 2.255661 3.622212 0.000000 14 O 4.325080 2.267165 5.113362 0.000000 15 C 5.107777 2.669115 5.966077 1.455255 0.000000 16 H 5.939299 3.703823 6.929749 2.004025 1.094399 17 H 4.686180 2.830466 5.797137 2.081629 1.094693 18 H 5.589041 2.499350 6.078092 2.102864 1.095456 19 C 2.646249 3.535304 1.462264 5.366579 5.883730 20 H 2.440156 4.162678 2.109924 5.772541 6.204671 21 H 3.672898 4.247361 2.007253 6.242683 6.739507 22 H 2.843811 2.601232 2.081675 4.590637 4.956019 16 17 18 19 20 16 H 0.000000 17 H 1.815990 0.000000 18 H 1.816296 1.802152 0.000000 19 C 6.931441 5.544367 5.875779 0.000000 20 H 7.223384 5.689757 6.321268 1.094564 0.000000 21 H 7.806302 6.459785 6.602781 1.093483 1.817606 22 H 6.030649 4.645378 4.856628 1.098856 1.807569 21 22 21 H 0.000000 22 H 1.820297 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3649958 0.6686393 0.5148712 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.2642927392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000193 0.000048 -0.000189 Rot= 1.000000 -0.000040 0.000027 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210474442297 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.37D-04 Max=4.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.63D-05 Max=9.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.98D-07 Max=5.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.51D-07 Max=9.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.42D-08 Max=2.18D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=2.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972845 -0.001589732 -0.001171438 2 6 -0.000233143 -0.001911982 -0.000450304 3 6 -0.001635337 0.001034148 0.001768859 4 6 -0.000676019 -0.000707767 -0.000938734 5 1 -0.000090340 -0.000099409 -0.000095873 6 1 -0.000018958 -0.000256588 -0.000017064 7 1 -0.000122304 0.000177127 0.000292452 8 1 0.000036795 -0.000080941 -0.000190164 9 6 0.001374090 -0.000708377 -0.000209912 10 6 -0.001907713 0.000927795 0.001494105 11 8 -0.001671902 0.000235502 0.001212219 12 8 0.003850947 -0.001454398 -0.000433945 13 8 -0.002436837 0.002286584 0.000880893 14 8 0.001560285 0.000149134 -0.000197167 15 6 0.001264398 0.000287841 0.000439177 16 1 0.000089536 0.000042557 0.000057995 17 1 0.000080956 0.000035027 0.000029154 18 1 0.000141125 0.000010473 0.000054432 19 6 0.000971179 0.001306564 -0.001896880 20 1 0.000103877 -0.000097536 -0.000195595 21 1 0.000174156 0.000109182 -0.000235419 22 1 0.000118055 0.000304794 -0.000196788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850947 RMS 0.001039143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.002342291 at pt 71 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 7.80556 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373115 1.810990 0.035835 2 6 0 0.690532 0.824296 -0.812509 3 6 0 -2.016196 1.584915 -0.029818 4 6 0 -0.965435 2.411351 -0.141128 5 1 0 0.953526 2.086965 0.917724 6 1 0 0.125122 0.657560 -1.742336 7 1 0 -3.050838 1.883427 -0.195562 8 1 0 -1.045477 3.471962 -0.371534 9 6 0 1.575093 -0.308154 -0.503176 10 6 0 -1.825307 0.177958 0.433383 11 8 0 -1.349739 -0.172846 1.490931 12 8 0 1.280740 -1.468396 -0.698142 13 8 0 -2.276915 -0.733030 -0.487862 14 8 0 2.748006 0.063123 0.100828 15 6 0 3.602821 -1.031017 0.537614 16 1 0 4.543135 -0.522828 0.772537 17 1 0 3.152846 -1.494400 1.421435 18 1 0 3.721100 -1.764656 -0.267278 19 6 0 -2.142468 -2.135756 -0.097920 20 1 0 -2.463265 -2.275685 0.939169 21 1 0 -2.799933 -2.644175 -0.808533 22 1 0 -1.089536 -2.422863 -0.226432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339406 0.000000 3 C 2.400881 2.918479 0.000000 4 C 1.477656 2.389921 1.341448 0.000000 5 H 1.091222 2.158056 3.157394 2.215582 0.000000 6 H 2.133962 1.100939 2.894468 2.613229 3.131352 7 H 3.432528 3.937033 1.089525 2.151876 4.161221 8 H 2.221977 3.196611 2.149422 1.088297 2.752529 9 C 2.495206 1.469891 4.087191 3.739127 2.853400 10 C 2.767291 2.880876 1.493493 2.461196 3.405995 11 O 3.003521 3.234631 2.417967 3.080483 3.277246 12 O 3.480931 2.370203 4.543033 4.517522 3.919015 13 O 3.710655 3.366957 2.377109 3.424520 4.512626 14 O 2.949469 2.376293 5.003053 4.400268 2.825494 15 C 4.331257 3.707621 6.224021 5.760170 4.109144 16 H 4.835132 4.378318 6.936222 6.307815 4.440427 17 H 4.535680 4.053375 6.189290 5.886997 4.232837 18 H 4.907761 4.022971 6.647749 6.278420 4.888627 19 C 4.682185 4.159139 3.723436 4.697175 5.333674 20 H 5.055885 4.756542 4.005376 5.037741 5.541446 21 H 5.534410 4.920737 4.371023 5.419331 6.281090 22 H 4.487053 3.749156 4.118208 4.836558 5.081509 6 7 8 9 10 6 H 0.000000 7 H 3.739248 0.000000 8 H 3.342194 2.564348 0.000000 9 C 2.137881 5.128049 4.601521 0.000000 10 C 2.961071 2.192288 3.479439 3.560360 0.000000 11 O 3.649493 3.156937 4.104385 3.542515 1.211459 12 O 2.635428 5.499988 5.470384 1.212773 3.693014 13 O 3.045854 2.744129 4.383142 3.875400 1.372058 14 O 3.260388 6.085059 5.121897 1.370544 4.586826 15 C 4.488191 7.300871 6.535293 2.391121 5.562109 16 H 5.218883 8.024693 6.964182 3.237715 6.415853 17 H 4.879292 7.246385 6.745770 2.756921 5.343691 18 H 4.579736 7.692385 7.081899 2.604302 5.918386 19 C 3.955841 4.121711 5.720556 4.162286 2.395025 20 H 4.742798 4.350985 6.063292 4.718037 2.585183 21 H 4.508812 4.575792 6.377791 4.969013 3.233680 22 H 3.641752 4.731996 5.896775 3.413038 2.782262 11 12 13 14 15 11 O 0.000000 12 O 3.659223 0.000000 13 O 2.255900 3.638941 0.000000 14 O 4.333542 2.266445 5.121547 0.000000 15 C 5.115968 2.666544 5.975927 1.455553 0.000000 16 H 5.946810 3.701380 6.938723 2.004250 1.094365 17 H 4.693039 2.828085 5.805808 2.081773 1.094687 18 H 5.598086 2.495750 6.090081 2.103138 1.095475 19 C 2.646862 3.538925 1.462112 5.365753 5.884955 20 H 2.442604 4.165342 2.109722 5.773230 6.205469 21 H 3.673971 4.248121 2.007200 6.239874 6.738668 22 H 2.842466 2.598408 2.081766 4.584098 4.953708 16 17 18 19 20 16 H 0.000000 17 H 1.816019 0.000000 18 H 1.816340 1.802137 0.000000 19 C 6.932280 5.546181 5.877739 0.000000 20 H 7.224258 5.690667 6.321632 1.094552 0.000000 21 H 7.805161 6.459900 6.602301 1.093490 1.817578 22 H 6.027856 4.644923 4.855628 1.098913 1.807599 21 22 21 H 0.000000 22 H 1.820241 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3673424 0.6662231 0.5140232 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.1345424995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000205 0.000061 -0.000198 Rot= 1.000000 -0.000040 0.000027 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210880935869 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=4.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.60D-05 Max=9.44D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=1.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=2.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.91D-07 Max=5.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.50D-07 Max=9.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.40D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.88D-09 Max=2.75D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851768 -0.001528271 -0.001105473 2 6 -0.000251283 -0.001870614 -0.000418309 3 6 -0.001461320 0.000974901 0.001646762 4 6 -0.000565768 -0.000690351 -0.000861763 5 1 -0.000073295 -0.000093719 -0.000095742 6 1 -0.000025931 -0.000249201 -0.000011157 7 1 -0.000106133 0.000169543 0.000268919 8 1 0.000040721 -0.000078891 -0.000176324 9 6 0.001275099 -0.000717936 -0.000218582 10 6 -0.001814162 0.000874216 0.001434245 11 8 -0.001730031 0.000226587 0.001233448 12 8 0.003677289 -0.001440554 -0.000445812 13 8 -0.002329856 0.002168111 0.000858071 14 8 0.001390798 0.000185577 -0.000186578 15 6 0.001234826 0.000390162 0.000401592 16 1 0.000084443 0.000057181 0.000052111 17 1 0.000084790 0.000039816 0.000027336 18 1 0.000141256 0.000020583 0.000050538 19 6 0.000908093 0.001256645 -0.001842156 20 1 0.000099432 -0.000094364 -0.000191983 21 1 0.000164022 0.000109068 -0.000228443 22 1 0.000108775 0.000291511 -0.000190700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677289 RMS 0.000993071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.002436017 at pt 71 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 7.97902 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370405 1.805869 0.032169 2 6 0 0.689638 0.817984 -0.813886 3 6 0 -2.020986 1.588060 -0.024370 4 6 0 -0.967094 2.409078 -0.143954 5 1 0 0.950861 2.083263 0.913851 6 1 0 0.123840 0.647557 -1.742793 7 1 0 -3.055284 1.890231 -0.185098 8 1 0 -1.043707 3.469128 -0.378504 9 6 0 1.579307 -0.310596 -0.503926 10 6 0 -1.831354 0.180871 0.438173 11 8 0 -1.354240 -0.172281 1.494125 12 8 0 1.289944 -1.472103 -0.699306 13 8 0 -2.282747 -0.727568 -0.485714 14 8 0 2.751370 0.063642 0.100365 15 6 0 3.606994 -1.029519 0.538926 16 1 0 4.546490 -0.520210 0.774550 17 1 0 3.156372 -1.492692 1.422520 18 1 0 3.726857 -1.763642 -0.265315 19 6 0 -2.139482 -2.131558 -0.104129 20 1 0 -2.459555 -2.279604 0.932042 21 1 0 -2.793616 -2.639983 -0.817821 22 1 0 -1.084757 -2.411503 -0.234174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339267 0.000000 3 C 2.401956 2.926403 0.000000 4 C 1.477763 2.392728 1.341291 0.000000 5 H 1.091440 2.157370 3.155529 2.214421 0.000000 6 H 2.133769 1.100927 2.904790 2.617132 3.130970 7 H 3.433609 3.945825 1.089456 2.152077 4.158624 8 H 2.221440 3.197281 2.149163 1.088388 2.751201 9 C 2.495650 1.470129 4.098411 3.743042 2.852297 10 C 2.766442 2.885995 1.493347 2.459822 3.403835 11 O 3.004129 3.238051 2.418507 3.081655 3.276841 12 O 3.482199 2.370231 4.558771 4.523959 3.918914 13 O 3.704824 3.366229 2.375602 3.418522 4.507303 14 O 2.951102 2.378156 5.011466 4.403151 2.825325 15 C 4.332637 3.708684 6.232430 5.763034 4.109139 16 H 4.837506 4.380548 6.943689 6.310625 4.441399 17 H 4.535989 4.052840 6.195931 5.889025 4.232077 18 H 4.908735 4.023733 6.658052 6.281679 4.888278 19 C 4.671343 4.148190 3.722359 4.689719 5.324587 20 H 5.050697 4.749814 4.008227 5.036760 5.537678 21 H 5.522600 4.908219 4.370682 5.411405 6.271272 22 H 4.469302 3.730165 4.113033 4.822861 5.066027 6 7 8 9 10 6 H 0.000000 7 H 3.751998 0.000000 8 H 3.344506 2.564520 0.000000 9 C 2.138043 5.140499 4.602418 0.000000 10 C 2.966006 2.192803 3.478503 3.572352 0.000000 11 O 3.651642 3.157103 4.106461 3.552046 1.211358 12 O 2.634696 5.518217 5.473994 1.212849 3.710618 13 O 3.043498 2.745916 4.377096 3.884541 1.372073 14 O 3.262223 6.093862 5.121451 1.370750 4.596654 15 C 4.489007 7.309932 6.535176 2.390797 5.572328 16 H 5.221161 8.032318 6.963811 3.237687 6.425073 17 H 4.878126 7.253501 6.745666 2.756026 5.352305 18 H 4.580235 7.704198 7.081877 2.603892 5.930408 19 C 3.940981 4.125535 5.713466 4.159944 2.395071 20 H 4.732541 4.357800 6.063833 4.717139 2.586983 21 H 4.491663 4.581665 6.369962 4.964577 3.234298 22 H 3.618630 4.731840 5.882545 3.403499 2.780263 11 12 13 14 15 11 O 0.000000 12 O 3.673198 0.000000 13 O 2.256154 3.655691 0.000000 14 O 4.342149 2.265779 5.129507 0.000000 15 C 5.124559 2.664174 5.985826 1.455826 0.000000 16 H 5.954616 3.699114 6.947643 2.004461 1.094334 17 H 4.700449 2.825973 5.814704 2.081897 1.094682 18 H 5.607638 2.492366 6.102243 2.103394 1.095494 19 C 2.647600 3.542609 1.461958 5.364808 5.886426 20 H 2.445091 4.167984 2.109528 5.773754 6.206470 21 H 3.675112 4.248935 2.007141 6.236948 6.738113 22 H 2.841435 2.595770 2.081848 4.577568 4.951777 16 17 18 19 20 16 H 0.000000 17 H 1.816044 0.000000 18 H 1.816381 1.802125 0.000000 19 C 6.933307 5.548412 5.880075 0.000000 20 H 7.225298 5.691962 6.322307 1.094538 0.000000 21 H 7.804245 6.460476 6.602257 1.093500 1.817551 22 H 6.025401 4.644999 4.855133 1.098967 1.807630 21 22 21 H 0.000000 22 H 1.820178 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3696609 0.6638335 0.5131900 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.0060125806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000216 0.000075 -0.000206 Rot= 1.000000 -0.000040 0.000027 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211269266729 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.26D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.35D-04 Max=4.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.57D-05 Max=9.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=1.76D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.85D-07 Max=5.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.49D-07 Max=9.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.39D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.86D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000741483 -0.001470035 -0.001043599 2 6 -0.000268166 -0.001830568 -0.000387891 3 6 -0.001302749 0.000920660 0.001535644 4 6 -0.000465308 -0.000671883 -0.000788719 5 1 -0.000057801 -0.000088470 -0.000095485 6 1 -0.000032339 -0.000242169 -0.000005598 7 1 -0.000091527 0.000162490 0.000247848 8 1 0.000044249 -0.000076645 -0.000163067 9 6 0.001182399 -0.000726744 -0.000226008 10 6 -0.001724664 0.000824387 0.001374505 11 8 -0.001781935 0.000216055 0.001248821 12 8 0.003511321 -0.001425735 -0.000457616 13 8 -0.002215299 0.002055950 0.000827465 14 8 0.001232621 0.000216361 -0.000176338 15 6 0.001208307 0.000484280 0.000366579 16 1 0.000079661 0.000070793 0.000046577 17 1 0.000088547 0.000044150 0.000025671 18 1 0.000141525 0.000029972 0.000046928 19 6 0.000844625 0.001210432 -0.001783134 20 1 0.000094781 -0.000090171 -0.000187659 21 1 0.000153569 0.000108866 -0.000220740 22 1 0.000099666 0.000278025 -0.000184184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511321 RMS 0.000949950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.002519719 at pt 71 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 8.15248 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367947 1.800717 0.028548 2 6 0 0.688644 0.811526 -0.815218 3 6 0 -2.025454 1.591166 -0.019053 4 6 0 -0.968488 2.406768 -0.146655 5 1 0 0.948705 2.079610 0.909818 6 1 0 0.122236 0.637387 -1.743048 7 1 0 -3.059325 1.897054 -0.175001 8 1 0 -1.041715 3.466251 -0.385238 9 6 0 1.583392 -0.313177 -0.504735 10 6 0 -1.837364 0.183745 0.442971 11 8 0 -1.359076 -0.171720 1.497496 12 8 0 1.299133 -1.475941 -0.700555 13 8 0 -2.288529 -0.722148 -0.483559 14 8 0 2.754480 0.064262 0.099909 15 6 0 3.611267 -1.027631 0.540177 16 1 0 4.549807 -0.516914 0.776429 17 1 0 3.160215 -1.490730 1.423585 18 1 0 3.732890 -1.762203 -0.263413 19 6 0 -2.136588 -2.127329 -0.110404 20 1 0 -2.455880 -2.283512 0.924798 21 1 0 -2.787457 -2.635612 -0.827193 22 1 0 -1.080148 -2.400198 -0.241986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339137 0.000000 3 C 2.403028 2.933947 0.000000 4 C 1.477854 2.395384 1.341144 0.000000 5 H 1.091649 2.156715 3.153887 2.213323 0.000000 6 H 2.133604 1.100914 2.914520 2.620851 3.130616 7 H 3.434662 3.954178 1.089393 2.152257 4.156256 8 H 2.220894 3.197904 2.148902 1.088480 2.749857 9 C 2.496046 1.470350 4.109279 3.746788 2.851179 10 C 2.765817 2.890998 1.493210 2.458544 3.402122 11 O 3.005150 3.241694 2.419038 3.082920 3.277149 12 O 3.483560 2.370306 4.574327 4.530380 3.918934 13 O 3.699185 3.365370 2.374109 3.412642 4.502336 14 O 2.952272 2.379819 5.019298 4.405522 2.824607 15 C 4.333641 3.709625 6.240469 5.765500 4.108627 16 H 4.839286 4.382542 6.950600 6.312811 4.441583 17 H 4.536134 4.052318 6.202455 5.890869 4.231082 18 H 4.909428 4.024426 6.668082 6.284657 4.887503 19 C 4.660638 4.137096 3.721276 4.682286 5.315846 20 H 5.045610 4.742884 4.011140 5.035779 5.534280 21 H 5.510887 4.895526 4.370284 5.403459 6.261743 22 H 4.451724 3.711117 4.107832 4.809207 5.050898 6 7 8 9 10 6 H 0.000000 7 H 3.764022 0.000000 8 H 3.346775 2.564631 0.000000 9 C 2.138216 5.152539 4.603210 0.000000 10 C 2.970607 2.193286 3.477619 3.584222 0.000000 11 O 3.653774 3.157200 4.108557 3.561890 1.211255 12 O 2.634015 5.536195 5.477614 1.212917 3.728247 13 O 3.040796 2.747644 4.371144 3.893517 1.372097 14 O 3.263996 6.102051 5.120546 1.370950 4.606192 15 C 4.489849 7.318610 6.534647 2.390516 5.582514 16 H 5.223367 8.039362 6.962772 3.237671 6.434134 17 H 4.877065 7.260525 6.745348 2.755253 5.361088 18 H 4.580849 7.715708 7.081556 2.603508 5.942510 19 C 3.925743 4.129318 5.706349 4.157510 2.395166 20 H 4.721836 4.364726 6.064308 4.716089 2.588837 21 H 4.474106 4.587409 6.362049 4.960040 3.234929 22 H 3.595251 4.731595 5.868324 3.393985 2.778363 11 12 13 14 15 11 O 0.000000 12 O 3.687615 0.000000 13 O 2.256421 3.672413 0.000000 14 O 4.350895 2.265171 5.137199 0.000000 15 C 5.133552 2.662022 5.995745 1.456074 0.000000 16 H 5.962718 3.697038 6.956475 2.004656 1.094306 17 H 4.708423 2.824148 5.823807 2.082004 1.094677 18 H 5.617701 2.489219 6.114546 2.103631 1.095512 19 C 2.648447 3.546373 1.461802 5.363753 5.888159 20 H 2.447576 4.170619 2.109344 5.774108 6.207692 21 H 3.676304 4.249834 2.007077 6.233931 6.737875 22 H 2.840724 2.593360 2.081921 4.571085 4.950262 16 17 18 19 20 16 H 0.000000 17 H 1.816066 0.000000 18 H 1.816417 1.802115 0.000000 19 C 6.934536 5.551081 5.882813 0.000000 20 H 7.226516 5.693664 6.323328 1.094525 0.000000 21 H 7.803584 6.461544 6.602697 1.093512 1.817523 22 H 6.023315 4.645636 4.855186 1.099016 1.807661 21 22 21 H 0.000000 22 H 1.820107 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3719475 0.6614727 0.5123720 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8787949534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000226 0.000089 -0.000212 Rot= 1.000000 -0.000040 0.000026 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211640663475 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.35D-04 Max=4.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.55D-05 Max=9.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.06D-05 Max=1.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=2.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.79D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=8.88D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.37D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.84D-09 Max=2.67D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641472 -0.001414760 -0.000985664 2 6 -0.000284159 -0.001791963 -0.000358686 3 6 -0.001158550 0.000870940 0.001434541 4 6 -0.000374225 -0.000652525 -0.000719506 5 1 -0.000043755 -0.000083591 -0.000095155 6 1 -0.000038253 -0.000235522 -0.000000318 7 1 -0.000078361 0.000155897 0.000228988 8 1 0.000047377 -0.000074230 -0.000150382 9 6 0.001095812 -0.000734569 -0.000232147 10 6 -0.001639034 0.000778087 0.001315295 11 8 -0.001827883 0.000204383 0.001258914 12 8 0.003353937 -0.001410017 -0.000469049 13 8 -0.002094722 0.001950312 0.000790175 14 8 0.001085637 0.000242232 -0.000166650 15 6 0.001183948 0.000570151 0.000333758 16 1 0.000075140 0.000083314 0.000041363 17 1 0.000092122 0.000048047 0.000024110 18 1 0.000141798 0.000038636 0.000043557 19 6 0.000781049 0.001167399 -0.001720659 20 1 0.000089914 -0.000085145 -0.000182689 21 1 0.000142889 0.000108529 -0.000212451 22 1 0.000090791 0.000264394 -0.000177345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353937 RMS 0.000909662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 71 Maximum DWI gradient std dev = 0.002590237 at pt 71 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 8.32593 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365735 1.795537 0.024976 2 6 0 0.687548 0.804923 -0.816502 3 6 0 -2.029605 1.594235 -0.013859 4 6 0 -0.969625 2.404428 -0.149226 5 1 0 0.947050 2.076007 0.905625 6 1 0 0.120304 0.627051 -1.743094 7 1 0 -3.062971 1.903893 -0.165245 8 1 0 -1.039503 3.463344 -0.391719 9 6 0 1.587345 -0.315898 -0.505601 10 6 0 -1.843327 0.186579 0.447765 11 8 0 -1.364249 -0.171167 1.501037 12 8 0 1.308302 -1.479906 -0.701890 13 8 0 -2.294224 -0.716774 -0.481421 14 8 0 2.757332 0.064977 0.099459 15 6 0 3.615641 -1.025355 0.541365 16 1 0 4.553085 -0.512935 0.778169 17 1 0 3.164382 -1.488518 1.424628 18 1 0 3.739202 -1.760338 -0.261577 19 6 0 -2.133800 -2.123067 -0.116720 20 1 0 -2.452260 -2.287360 0.917468 21 1 0 -2.781496 -2.631062 -0.836601 22 1 0 -1.075736 -2.388991 -0.249835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339016 0.000000 3 C 2.404097 2.941117 0.000000 4 C 1.477931 2.397894 1.341005 0.000000 5 H 1.091849 2.156088 3.152464 2.212287 0.000000 6 H 2.133464 1.100899 2.923664 2.624392 3.130288 7 H 3.435688 3.962104 1.089335 2.152415 4.154113 8 H 2.220340 3.198492 2.148639 1.088572 2.748491 9 C 2.496398 1.470556 4.119800 3.750370 2.850043 10 C 2.765403 2.895868 1.493081 2.457358 3.400850 11 O 3.006580 3.245552 2.419557 3.084280 3.278171 12 O 3.485010 2.370425 4.589701 4.536787 3.919072 13 O 3.693714 3.364343 2.372635 3.406878 4.497708 14 O 2.952986 2.381283 5.026554 4.407390 2.823344 15 C 4.334279 3.710451 6.248146 5.767581 4.107616 16 H 4.840480 4.384301 6.956959 6.314380 4.440986 17 H 4.536129 4.051820 6.208874 5.892543 4.229866 18 H 4.909851 4.025059 6.677848 6.287364 4.886309 19 C 4.650077 4.125873 3.720185 4.674888 5.307453 20 H 5.040604 4.735743 4.014074 5.034771 5.531222 21 H 5.499287 4.882690 4.369826 5.395509 6.252512 22 H 4.434370 3.692068 4.102638 4.795649 5.036165 6 7 8 9 10 6 H 0.000000 7 H 3.775338 0.000000 8 H 3.349019 2.564683 0.000000 9 C 2.138400 5.164180 4.603909 0.000000 10 C 2.974849 2.193736 3.476788 3.595957 0.000000 11 O 3.655877 3.157219 4.110676 3.572038 1.211149 12 O 2.633384 5.553928 5.481251 1.212975 3.745884 13 O 3.037702 2.749333 4.365290 3.902290 1.372130 14 O 3.265708 6.109633 5.119191 1.371142 4.615427 15 C 4.490722 7.326913 6.533715 2.390282 5.592663 16 H 5.225503 8.045831 6.961069 3.237668 6.443025 17 H 4.876116 7.267467 6.744828 2.754608 5.370043 18 H 4.581587 7.726929 7.080947 2.603160 5.954686 19 C 3.910144 4.133053 5.699220 4.154999 2.395305 20 H 4.710676 4.371709 6.064689 4.714892 2.590713 21 H 4.456172 4.593013 6.354073 4.955434 3.235562 22 H 3.571672 4.731291 5.854167 3.384543 2.776581 11 12 13 14 15 11 O 0.000000 12 O 3.702461 0.000000 13 O 2.256697 3.689061 0.000000 14 O 4.359772 2.264621 5.144587 0.000000 15 C 5.142947 2.660096 6.005649 1.456296 0.000000 16 H 5.971112 3.695162 6.965182 2.004833 1.094281 17 H 4.716964 2.822621 5.833095 2.082092 1.094672 18 H 5.628275 2.486321 6.126956 2.103851 1.095529 19 C 2.649390 3.550233 1.461644 5.362597 5.890172 20 H 2.450020 4.173264 2.109172 5.774295 6.209149 21 H 3.677531 4.250854 2.007010 6.230847 6.737985 22 H 2.840341 2.591221 2.081984 4.564687 4.949193 16 17 18 19 20 16 H 0.000000 17 H 1.816085 0.000000 18 H 1.816450 1.802108 0.000000 19 C 6.935977 5.554201 5.885976 0.000000 20 H 7.227921 5.695791 6.324722 1.094511 0.000000 21 H 7.803206 6.463129 6.603659 1.093525 1.817495 22 H 6.021627 4.646857 4.855818 1.099061 1.807691 21 22 21 H 0.000000 22 H 1.820030 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3741990 0.6591428 0.5115695 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.7529865575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000236 0.000103 -0.000216 Rot= 1.000000 -0.000040 0.000026 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211996288371 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.35D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.34D-04 Max=4.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.52D-05 Max=9.32D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=2.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.73D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.47D-07 Max=8.65D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.35D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.82D-09 Max=2.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000551132 -0.001362191 -0.000931525 2 6 -0.000299554 -0.001754862 -0.000330362 3 6 -0.001027690 0.000825277 0.001342556 4 6 -0.000292020 -0.000632437 -0.000654046 5 1 -0.000031052 -0.000079019 -0.000094800 6 1 -0.000043731 -0.000229275 0.000004742 7 1 -0.000066514 0.000149711 0.000212109 8 1 0.000050108 -0.000071675 -0.000138274 9 6 0.001015174 -0.000741236 -0.000236990 10 6 -0.001557171 0.000735118 0.001256971 11 8 -0.001868184 0.000191988 0.001264279 12 8 0.003205749 -0.001393421 -0.000479861 13 8 -0.001969644 0.001851266 0.000747318 14 8 0.000949659 0.000263850 -0.000157655 15 6 0.001160982 0.000647841 0.000302794 16 1 0.000070842 0.000094690 0.000036446 17 1 0.000095436 0.000051526 0.000022615 18 1 0.000141968 0.000046583 0.000040384 19 6 0.000717662 0.001127035 -0.001655555 20 1 0.000084836 -0.000079468 -0.000177146 21 1 0.000132075 0.000108022 -0.000203719 22 1 0.000082203 0.000250677 -0.000170279 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205749 RMS 0.000872087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002644775 at pt 71 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 8.49939 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363761 1.790334 0.021453 2 6 0 0.686345 0.798178 -0.817731 3 6 0 -2.033449 1.597270 -0.008784 4 6 0 -0.970511 2.402064 -0.151660 5 1 0 0.945887 2.072458 0.901276 6 1 0 0.118039 0.616546 -1.742923 7 1 0 -3.066239 1.910748 -0.155807 8 1 0 -1.037080 3.460418 -0.397930 9 6 0 1.591166 -0.318757 -0.506520 10 6 0 -1.849235 0.189373 0.452542 11 8 0 -1.369754 -0.170627 1.504739 12 8 0 1.317446 -1.483994 -0.703314 13 8 0 -2.299795 -0.711449 -0.479322 14 8 0 2.759926 0.065780 0.099015 15 6 0 3.620114 -1.022695 0.542488 16 1 0 4.556320 -0.508280 0.779765 17 1 0 3.168875 -1.486060 1.425648 18 1 0 3.745791 -1.758049 -0.259809 19 6 0 -2.131138 -2.118776 -0.123051 20 1 0 -2.448721 -2.291103 0.910085 21 1 0 -2.775774 -2.626339 -0.846000 22 1 0 -1.071545 -2.377928 -0.257689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338904 0.000000 3 C 2.405162 2.947919 0.000000 4 C 1.477993 2.400266 1.340874 0.000000 5 H 1.092040 2.155490 3.151262 2.211310 0.000000 6 H 2.133350 1.100883 2.932227 2.627762 3.129984 7 H 3.436687 3.969615 1.089284 2.152553 4.152195 8 H 2.219779 3.199054 2.148373 1.088665 2.747093 9 C 2.496706 1.470747 4.129980 3.753795 2.848891 10 C 2.765188 2.900587 1.492960 2.456261 3.400011 11 O 3.008418 3.249615 2.420063 3.085740 3.279907 12 O 3.486549 2.370588 4.604895 4.543184 3.919326 13 O 3.688390 3.363113 2.371188 3.401224 4.493399 14 O 2.953253 2.382554 5.033242 4.408766 2.821545 15 C 4.334564 3.711169 6.255469 5.769286 4.106117 16 H 4.841097 4.385833 6.962773 6.315340 4.439618 17 H 4.535987 4.051351 6.215198 5.894058 4.228439 18 H 4.910015 4.025640 6.687360 6.289812 4.884707 19 C 4.639671 4.114537 3.719086 4.667534 5.299412 20 H 5.035657 4.728387 4.016991 5.033709 5.528481 21 H 5.487819 4.869742 4.369308 5.387571 6.243590 22 H 4.417288 3.673074 4.097488 4.782235 5.021869 6 7 8 9 10 6 H 0.000000 7 H 3.785963 0.000000 8 H 3.351255 2.564681 0.000000 9 C 2.138595 5.175433 4.604522 0.000000 10 C 2.978710 2.194155 3.476008 3.607542 0.000000 11 O 3.657934 3.157149 4.112822 3.582479 1.211041 12 O 2.632800 5.571421 5.484912 1.213024 3.763513 13 O 3.034168 2.751002 4.359535 3.910821 1.372171 14 O 3.267361 6.116619 5.117398 1.371328 4.624351 15 C 4.491631 7.334850 6.532392 2.390100 5.602766 16 H 5.227575 8.051733 6.958710 3.237683 6.451739 17 H 4.875285 7.274334 6.744118 2.754094 5.379167 18 H 4.582457 7.737870 7.080065 2.602852 5.966926 19 C 3.894197 4.136731 5.692093 4.152429 2.395481 20 H 4.699056 4.378698 6.064950 4.713555 2.592583 21 H 4.437897 4.598466 6.346057 4.950792 3.236189 22 H 3.547944 4.730953 5.840131 3.375224 2.774935 11 12 13 14 15 11 O 0.000000 12 O 3.717725 0.000000 13 O 2.256981 3.705594 0.000000 14 O 4.368776 2.264129 5.151634 0.000000 15 C 5.152741 2.658402 6.015504 1.456493 0.000000 16 H 5.979796 3.693487 6.973728 2.004994 1.094260 17 H 4.726074 2.821396 5.842540 2.082163 1.094668 18 H 5.639356 2.483679 6.139435 2.104052 1.095545 19 C 2.650414 3.554207 1.461487 5.361353 5.892473 20 H 2.452387 4.175942 2.109013 5.774316 6.210857 21 H 3.678775 4.252030 2.006941 6.227723 6.738468 22 H 2.840293 2.589398 2.082035 4.558412 4.948597 16 17 18 19 20 16 H 0.000000 17 H 1.816101 0.000000 18 H 1.816478 1.802103 0.000000 19 C 6.937642 5.557781 5.889577 0.000000 20 H 7.229525 5.698357 6.326513 1.094498 0.000000 21 H 7.803133 6.465250 6.605176 1.093540 1.817465 22 H 6.020362 4.648679 4.857055 1.099101 1.807718 21 22 21 H 0.000000 22 H 1.819948 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3764123 0.6568459 0.5107829 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.6286862653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000244 0.000117 -0.000219 Rot= 1.000000 -0.000039 0.000024 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212337241107 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.33D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.50D-05 Max=9.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.68D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=8.42D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.34D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.80D-09 Max=2.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469808 -0.001312082 -0.000881022 2 6 -0.000314542 -0.001719299 -0.000302650 3 6 -0.000909156 0.000783290 0.001258852 4 6 -0.000218157 -0.000611799 -0.000592290 5 1 -0.000019588 -0.000074692 -0.000094466 6 1 -0.000048827 -0.000223443 0.000009642 7 1 -0.000055875 0.000143885 0.000197002 8 1 0.000052455 -0.000069010 -0.000126755 9 6 0.000940296 -0.000746593 -0.000240558 10 6 -0.001478990 0.000695255 0.001199875 11 8 -0.001903209 0.000179235 0.001265415 12 8 0.003067099 -0.001375936 -0.000489870 13 8 -0.001841551 0.001758776 0.000699991 14 8 0.000824414 0.000281803 -0.000149428 15 6 0.001138820 0.000717479 0.000273401 16 1 0.000066733 0.000104892 0.000031800 17 1 0.000098427 0.000054605 0.000021154 18 1 0.000141949 0.000053825 0.000037373 19 6 0.000654781 0.001088863 -0.001588612 20 1 0.000079557 -0.000073312 -0.000171107 21 1 0.000121223 0.000107315 -0.000194675 22 1 0.000073947 0.000236943 -0.000163071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067099 RMS 0.000837109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002681718 at pt 71 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 8.67285 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362018 1.785112 0.017981 2 6 0 0.685033 0.791293 -0.818900 3 6 0 -2.036993 1.600272 -0.003821 4 6 0 -0.971154 2.399685 -0.153953 5 1 0 0.945206 2.068970 0.896769 6 1 0 0.115435 0.605872 -1.742525 7 1 0 -3.069141 1.917614 -0.146662 8 1 0 -1.034451 3.457484 -0.403855 9 6 0 1.594852 -0.321751 -0.507489 10 6 0 -1.855079 0.192127 0.457291 11 8 0 -1.375588 -0.170103 1.508592 12 8 0 1.326563 -1.488200 -0.704827 13 8 0 -2.305204 -0.706176 -0.477285 14 8 0 2.762263 0.066669 0.098577 15 6 0 3.624686 -1.019659 0.543541 16 1 0 4.559511 -0.502961 0.781214 17 1 0 3.173689 -1.483364 1.426642 18 1 0 3.752649 -1.755340 -0.258114 19 6 0 -2.128617 -2.114457 -0.129372 20 1 0 -2.445284 -2.294697 0.902681 21 1 0 -2.770326 -2.621449 -0.855343 22 1 0 -1.067599 -2.367053 -0.265517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338800 0.000000 3 C 2.406220 2.954357 0.000000 4 C 1.478042 2.402505 1.340751 0.000000 5 H 1.092223 2.154917 3.150278 2.210390 0.000000 6 H 2.133258 1.100866 2.940216 2.630969 3.129704 7 H 3.437661 3.976723 1.089237 2.152672 4.150499 8 H 2.219211 3.199603 2.148105 1.088759 2.745657 9 C 2.496973 1.470923 4.139826 3.757072 2.847723 10 C 2.765161 2.905139 1.492847 2.455250 3.399599 11 O 3.010658 3.253868 2.420554 3.087302 3.282356 12 O 3.488176 2.370794 4.619912 4.549573 3.919694 13 O 3.683189 3.361641 2.369770 3.395675 4.489390 14 O 2.953087 2.383638 5.039374 4.409664 2.819223 15 C 4.334507 3.711785 6.262448 5.770628 4.104145 16 H 4.841152 4.387145 6.968052 6.315706 4.437497 17 H 4.535720 4.050917 6.221435 5.895428 4.226816 18 H 4.909930 4.026176 6.696623 6.292011 4.882708 19 C 4.629429 4.103104 3.717980 4.660236 5.291731 20 H 5.030753 4.720811 4.019855 5.032569 5.526033 21 H 5.476500 4.856711 4.368730 5.379661 6.234990 22 H 4.400528 3.654189 4.092417 4.769018 5.008052 6 7 8 9 10 6 H 0.000000 7 H 3.795914 0.000000 8 H 3.353500 2.564627 0.000000 9 C 2.138802 5.186308 4.605061 0.000000 10 C 2.982164 2.194541 3.475278 3.618964 0.000000 11 O 3.659925 3.156985 4.114999 3.593202 1.210933 12 O 2.632259 5.588679 5.488603 1.213065 3.781120 13 O 3.030148 2.752668 4.353880 3.919074 1.372222 14 O 3.268960 6.123024 5.115183 1.371508 4.632955 15 C 4.492582 7.342429 6.530690 2.389971 5.612815 16 H 5.229587 8.057076 6.955711 3.237714 6.460267 17 H 4.874571 7.281131 6.743229 2.753712 5.388453 18 H 4.583463 7.748538 7.078919 2.602586 5.979219 19 C 3.877915 4.140348 5.684986 4.149819 2.395689 20 H 4.686971 4.385645 6.065070 4.712090 2.594418 21 H 4.419311 4.603761 6.338023 4.946150 3.236803 22 H 3.524118 4.730610 5.826274 3.366075 2.773442 11 12 13 14 15 11 O 0.000000 12 O 3.733394 0.000000 13 O 2.257270 3.721972 0.000000 14 O 4.377901 2.263694 5.158307 0.000000 15 C 5.162926 2.656938 6.025276 1.456665 0.000000 16 H 5.988762 3.692014 6.982080 2.005136 1.094241 17 H 4.735746 2.820471 5.852113 2.082217 1.094663 18 H 5.650933 2.481292 6.151941 2.104236 1.095560 19 C 2.651508 3.558317 1.461329 5.360036 5.895073 20 H 2.454644 4.178678 2.108869 5.774182 6.212828 21 H 3.680025 4.253400 2.006873 6.224587 6.739346 22 H 2.840583 2.587931 2.082072 4.552297 4.948492 16 17 18 19 20 16 H 0.000000 17 H 1.816114 0.000000 18 H 1.816503 1.802101 0.000000 19 C 6.939535 5.561826 5.893627 0.000000 20 H 7.231336 5.701373 6.328722 1.094485 0.000000 21 H 7.803385 6.467921 6.607271 1.093556 1.817435 22 H 6.019539 4.651111 4.858914 1.099136 1.807744 21 22 21 H 0.000000 22 H 1.819861 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3785844 0.6545837 0.5100122 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.5059910739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000250 0.000131 -0.000221 Rot= 1.000000 -0.000038 0.000023 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212664561923 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.43D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=4.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.48D-05 Max=9.23D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.62D-07 Max=5.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.45D-07 Max=8.20D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.32D-08 Max=1.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.77D-09 Max=2.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396821 -0.001264214 -0.000834017 2 6 -0.000329248 -0.001685246 -0.000275331 3 6 -0.000801962 0.000744584 0.001182678 4 6 -0.000152053 -0.000590770 -0.000534222 5 1 -0.000009263 -0.000070563 -0.000094186 6 1 -0.000053590 -0.000218025 0.000014430 7 1 -0.000046334 0.000138385 0.000183482 8 1 0.000054437 -0.000066265 -0.000115824 9 6 0.000870984 -0.000750562 -0.000242864 10 6 -0.001404456 0.000658322 0.001144289 11 8 -0.001933357 0.000166415 0.001262800 12 8 0.002938092 -0.001357530 -0.000498966 13 8 -0.001711866 0.001672695 0.000649246 14 8 0.000709569 0.000296603 -0.000142003 15 6 0.001117011 0.000779286 0.000245342 16 1 0.000062796 0.000113915 0.000027405 17 1 0.000101057 0.000057308 0.000019702 18 1 0.000141683 0.000060377 0.000034495 19 6 0.000592734 0.001052472 -0.001520557 20 1 0.000074103 -0.000066838 -0.000164657 21 1 0.000110425 0.000106392 -0.000185441 22 1 0.000066058 0.000223259 -0.000155802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938092 RMS 0.000804609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002700494 at pt 71 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 8.84631 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360495 1.779879 0.014561 2 6 0 0.683606 0.784272 -0.820001 3 6 0 -2.040248 1.603243 0.001034 4 6 0 -0.971563 2.397297 -0.156101 5 1 0 0.944997 2.065550 0.892105 6 1 0 0.112487 0.595026 -1.741888 7 1 0 -3.071693 1.924488 -0.137790 8 1 0 -1.031626 3.454554 -0.409482 9 6 0 1.598405 -0.324876 -0.508505 10 6 0 -1.860852 0.194841 0.462001 11 8 0 -1.381744 -0.169599 1.512587 12 8 0 1.335654 -1.492519 -0.706429 13 8 0 -2.310421 -0.700955 -0.475330 14 8 0 2.764348 0.067637 0.098144 15 6 0 3.629348 -1.016257 0.544521 16 1 0 4.562654 -0.496995 0.782512 17 1 0 3.178818 -1.480436 1.427605 18 1 0 3.759766 -1.752221 -0.256498 19 6 0 -2.126253 -2.110114 -0.135659 20 1 0 -2.441974 -2.298104 0.895289 21 1 0 -2.765187 -2.616401 -0.864590 22 1 0 -1.063916 -2.356409 -0.273289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338703 0.000000 3 C 2.407271 2.960438 0.000000 4 C 1.478077 2.404620 1.340634 0.000000 5 H 1.092398 2.154368 3.149511 2.209523 0.000000 6 H 2.133189 1.100848 2.947634 2.634020 3.129445 7 H 3.438610 3.983438 1.089196 2.152773 4.149021 8 H 2.218637 3.200149 2.147835 1.088853 2.744175 9 C 2.497201 1.471087 4.149346 3.760207 2.846540 10 C 2.765308 2.909505 1.492739 2.454322 3.399607 11 O 3.013294 3.258298 2.421030 3.088968 3.285515 12 O 3.489892 2.371042 4.634756 4.555960 3.920175 13 O 3.678087 3.359895 2.368385 3.390224 4.485663 14 O 2.952501 2.384542 5.044964 4.410101 2.816393 15 C 4.334124 3.712307 6.269090 5.771621 4.101718 16 H 4.840665 4.388246 6.972806 6.315495 4.434647 17 H 4.535338 4.050520 6.227587 5.896660 4.225013 18 H 4.909607 4.026672 6.705641 6.293969 4.880327 19 C 4.619365 4.091590 3.716868 4.653008 5.284416 20 H 5.025879 4.713015 4.022634 5.031334 5.523863 21 H 5.465352 4.843629 4.368094 5.371798 6.226725 22 H 4.384140 3.635465 4.087460 4.756047 4.994757 6 7 8 9 10 6 H 0.000000 7 H 3.805207 0.000000 8 H 3.355770 2.564526 0.000000 9 C 2.139020 5.196815 4.605536 0.000000 10 C 2.985186 2.194895 3.474597 3.630213 0.000000 11 O 3.661827 3.156718 4.117209 3.604194 1.210822 12 O 2.631759 5.605710 5.492332 1.213096 3.798691 13 O 3.025594 2.754346 4.348323 3.927016 1.372280 14 O 3.270508 6.128861 5.112563 1.371682 4.641233 15 C 4.493575 7.349659 6.528626 2.389895 5.622799 16 H 5.231547 8.061873 6.952090 3.237764 6.468600 17 H 4.873973 7.287857 6.742170 2.753460 5.397890 18 H 4.584604 7.758938 7.077524 2.602364 5.991547 19 C 3.861310 4.143896 5.677915 4.147188 2.395924 20 H 4.674417 4.392503 6.065029 4.710513 2.596193 21 H 4.400446 4.608889 6.329997 4.941541 3.237399 22 H 3.500240 4.730286 5.812648 3.357142 2.772117 11 12 13 14 15 11 O 0.000000 12 O 3.749453 0.000000 13 O 2.257564 3.738160 0.000000 14 O 4.387141 2.263314 5.164580 0.000000 15 C 5.173493 2.655699 6.034929 1.456813 0.000000 16 H 5.998005 3.690737 6.990202 2.005261 1.094227 17 H 4.745971 2.819841 5.861783 2.082254 1.094658 18 H 5.662992 2.479154 6.164431 2.104403 1.095574 19 C 2.652661 3.562584 1.461172 5.358661 5.897976 20 H 2.456762 4.181500 2.108740 5.773903 6.215072 21 H 3.681267 4.255000 2.006806 6.221469 6.740633 22 H 2.841216 2.586861 2.082096 4.546379 4.948893 16 17 18 19 20 16 H 0.000000 17 H 1.816123 0.000000 18 H 1.816524 1.802102 0.000000 19 C 6.941662 5.566334 5.898128 0.000000 20 H 7.233362 5.704844 6.331365 1.094474 0.000000 21 H 7.803978 6.471149 6.609962 1.093574 1.817403 22 H 6.019171 4.654155 4.861402 1.099165 1.807766 21 22 21 H 0.000000 22 H 1.819769 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3807126 0.6523580 0.5092573 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.3849922854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000255 0.000145 -0.000221 Rot= 1.000000 -0.000036 0.000021 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212979234169 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.46D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.46D-05 Max=9.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.57D-07 Max=5.05D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.44D-07 Max=7.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.31D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000331476 -0.001218356 -0.000790354 2 6 -0.000343708 -0.001652699 -0.000248239 3 6 -0.000705177 0.000708880 0.001113314 4 6 -0.000093126 -0.000569533 -0.000479790 5 1 0.000000026 -0.000066582 -0.000093996 6 1 -0.000058048 -0.000213020 0.000019152 7 1 -0.000037794 0.000133183 0.000171374 8 1 0.000056077 -0.000063472 -0.000105495 9 6 0.000806990 -0.000753061 -0.000243973 10 6 -0.001333523 0.000624075 0.001090447 11 8 -0.001959057 0.000153759 0.001256875 12 8 0.002818622 -0.001338156 -0.000507088 13 8 -0.001581925 0.001592812 0.000596107 14 8 0.000604731 0.000308663 -0.000135361 15 6 0.001095249 0.000833550 0.000218429 16 1 0.000059013 0.000121778 0.000023242 17 1 0.000103309 0.000059653 0.000018243 18 1 0.000141134 0.000066263 0.000031724 19 6 0.000531845 0.001017509 -0.001452061 20 1 0.000068504 -0.000060191 -0.000157879 21 1 0.000099774 0.000105246 -0.000176131 22 1 0.000058561 0.000209699 -0.000148538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818622 RMS 0.000774466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 72 Maximum DWI gradient std dev = 0.002702818 at pt 71 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 9.01976 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359184 1.774640 0.011193 2 6 0 0.682062 0.777118 -0.821026 3 6 0 -2.043223 1.606184 0.005786 4 6 0 -0.971749 2.394908 -0.158103 5 1 0 0.945247 2.062210 0.887282 6 1 0 0.109190 0.584006 -1.740999 7 1 0 -3.073910 1.931364 -0.129171 8 1 0 -1.028615 3.451638 -0.414801 9 6 0 1.601826 -0.328128 -0.509562 10 6 0 -1.866544 0.197515 0.466661 11 8 0 -1.388216 -0.169116 1.516711 12 8 0 1.344718 -1.496941 -0.708118 13 8 0 -2.315413 -0.695789 -0.473477 14 8 0 2.766185 0.068680 0.097715 15 6 0 3.634096 -1.012503 0.545424 16 1 0 4.565745 -0.490409 0.783653 17 1 0 3.184251 -1.477287 1.428533 18 1 0 3.767125 -1.748702 -0.254967 19 6 0 -2.124060 -2.105754 -0.141889 20 1 0 -2.438816 -2.301290 0.887939 21 1 0 -2.760387 -2.611208 -0.873701 22 1 0 -1.060513 -2.346038 -0.280977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338614 0.000000 3 C 2.408313 2.966168 0.000000 4 C 1.478099 2.406617 1.340524 0.000000 5 H 1.092565 2.153844 3.148960 2.208708 0.000000 6 H 2.133139 1.100830 2.954487 2.636922 3.129208 7 H 3.439535 3.989771 1.089160 2.152857 4.147761 8 H 2.218058 3.200702 2.147563 1.088948 2.742638 9 C 2.497394 1.471239 4.158549 3.763208 2.845344 10 C 2.765618 2.913670 1.492638 2.453472 3.400027 11 O 3.016319 3.262886 2.421491 3.090739 3.289384 12 O 3.491694 2.371330 4.649429 4.562349 3.920770 13 O 3.673064 3.357843 2.367036 3.384864 4.482201 14 O 2.951514 2.385275 5.050027 4.410094 2.813075 15 C 4.333430 3.712739 6.275403 5.772279 4.098858 16 H 4.839659 4.389147 6.977051 6.314729 4.431096 17 H 4.534852 4.050161 6.233658 5.897766 4.223047 18 H 4.909056 4.027133 6.714417 6.295697 4.877578 19 C 4.609489 4.080012 3.715753 4.645863 5.277477 20 H 5.021025 4.705001 4.025299 5.029987 5.521957 21 H 5.454395 4.830526 4.367403 5.364001 6.218811 22 H 4.368168 3.616950 4.082648 4.743369 4.982023 6 7 8 9 10 6 H 0.000000 7 H 3.813855 0.000000 8 H 3.358083 2.564381 0.000000 9 C 2.139249 5.206967 4.605956 0.000000 10 C 2.987753 2.195218 3.473963 3.641278 0.000000 11 O 3.663618 3.156345 4.119456 3.615441 1.210712 12 O 2.631295 5.622520 5.496107 1.213118 3.816215 13 O 3.020462 2.756048 4.342862 3.934621 1.372346 14 O 3.272010 6.134148 5.109558 1.371851 4.649183 15 C 4.494611 7.356546 6.526214 2.389872 5.632707 16 H 5.233461 8.066137 6.947870 3.237832 6.476733 17 H 4.873486 7.294513 6.740952 2.753334 5.407466 18 H 4.585880 7.769071 7.075889 2.602185 6.003893 19 C 3.844394 4.147372 5.670898 4.144558 2.396183 20 H 4.661393 4.399229 6.064815 4.708839 2.597883 21 H 4.381332 4.613847 6.322003 4.936998 3.237969 22 H 3.476353 4.730009 5.799308 3.348471 2.770977 11 12 13 14 15 11 O 0.000000 12 O 3.765888 0.000000 13 O 2.257859 3.754126 0.000000 14 O 4.396492 2.262986 5.170427 0.000000 15 C 5.184430 2.654675 6.044429 1.456939 0.000000 16 H 6.007517 3.689648 6.998064 2.005370 1.094215 17 H 4.756736 2.819494 5.871515 2.082276 1.094654 18 H 5.675515 2.477253 6.176863 2.104553 1.095587 19 C 2.653863 3.567028 1.461015 5.357245 5.901183 20 H 2.458715 4.184436 2.108628 5.773496 6.217600 21 H 3.682490 4.256864 2.006741 6.218395 6.742342 22 H 2.842193 2.586223 2.082103 4.540692 4.949808 16 17 18 19 20 16 H 0.000000 17 H 1.816130 0.000000 18 H 1.816542 1.802105 0.000000 19 C 6.944024 5.571298 5.903078 0.000000 20 H 7.235610 5.708774 6.334453 1.094464 0.000000 21 H 7.804923 6.474934 6.613256 1.093592 1.817369 22 H 6.019267 4.657807 4.864521 1.099189 1.807785 21 22 21 H 0.000000 22 H 1.819673 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3827944 0.6501703 0.5085182 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.2657725745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000259 0.000158 -0.000219 Rot= 1.000000 -0.000035 0.000020 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213282186291 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.44D-05 Max=9.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.00D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.52D-07 Max=5.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.43D-07 Max=8.05D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.29D-08 Max=1.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=2.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273082 -0.001174318 -0.000749897 2 6 -0.000357921 -0.001621589 -0.000221255 3 6 -0.000617902 0.000675880 0.001050107 4 6 -0.000040782 -0.000548245 -0.000428954 5 1 0.000008370 -0.000062714 -0.000093923 6 1 -0.000062230 -0.000208416 0.000023844 7 1 -0.000030161 0.000128255 0.000160521 8 1 0.000057395 -0.000060658 -0.000095771 9 6 0.000748078 -0.000754075 -0.000243945 10 6 -0.001266173 0.000592320 0.001038543 11 8 -0.001980739 0.000141441 0.001248044 12 8 0.002708408 -0.001317779 -0.000514230 13 8 -0.001452957 0.001518836 0.000541526 14 8 0.000509450 0.000318338 -0.000129452 15 6 0.001073351 0.000880621 0.000192515 16 1 0.000055380 0.000128517 0.000019295 17 1 0.000105178 0.000061661 0.000016766 18 1 0.000140282 0.000071509 0.000029040 19 6 0.000472433 0.000983698 -0.001383730 20 1 0.000062797 -0.000053499 -0.000150863 21 1 0.000089354 0.000103881 -0.000166843 22 1 0.000051472 0.000196337 -0.000141337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708408 RMS 0.000746558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 72 Maximum DWI gradient std dev = 0.002691490 at pt 71 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 9.19322 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358075 1.769404 0.007877 2 6 0 0.680398 0.769836 -0.821967 3 6 0 -2.045930 1.609094 0.010441 4 6 0 -0.971722 2.392525 -0.159956 5 1 0 0.945945 2.058961 0.882298 6 1 0 0.105540 0.572808 -1.739847 7 1 0 -3.075807 1.938238 -0.120786 8 1 0 -1.025431 3.448748 -0.419805 9 6 0 1.605115 -0.331498 -0.510656 10 6 0 -1.872151 0.200149 0.471263 11 8 0 -1.394995 -0.168657 1.520956 12 8 0 1.353758 -1.501460 -0.709893 13 8 0 -2.320155 -0.690678 -0.471741 14 8 0 2.767781 0.069793 0.097289 15 6 0 3.638919 -1.008413 0.546245 16 1 0 4.568781 -0.483233 0.784634 17 1 0 3.189973 -1.473928 1.429421 18 1 0 3.774705 -1.744797 -0.253529 19 6 0 -2.122051 -2.101381 -0.148040 20 1 0 -2.435834 -2.304226 0.880662 21 1 0 -2.755951 -2.605882 -0.882640 22 1 0 -1.057403 -2.335978 -0.288554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338532 0.000000 3 C 2.409345 2.971552 0.000000 4 C 1.478110 2.408501 1.340418 0.000000 5 H 1.092725 2.153341 3.148623 2.207942 0.000000 6 H 2.133109 1.100812 2.960780 2.639681 3.128989 7 H 3.440436 3.995734 1.089129 2.152924 4.146714 8 H 2.217475 3.201274 2.147290 1.089042 2.741041 9 C 2.497554 1.471378 4.167442 3.766084 2.844138 10 C 2.766079 2.917617 1.492542 2.452697 3.400853 11 O 3.019726 3.267615 2.421936 3.092617 3.293959 12 O 3.493584 2.371658 4.663937 4.568743 3.921477 13 O 3.668099 3.355455 2.365724 3.379589 4.478989 14 O 2.950145 2.385846 5.054582 4.409665 2.809291 15 C 4.332441 3.713088 6.281396 5.772618 4.095586 16 H 4.838158 4.389860 6.980803 6.313431 4.426876 17 H 4.534274 4.049838 6.239648 5.898753 4.220937 18 H 4.908289 4.027560 6.722950 6.297203 4.874480 19 C 4.599816 4.068388 3.714639 4.638814 5.270924 20 H 5.016187 4.696775 4.027826 5.028516 5.520310 21 H 5.443648 4.817431 4.366663 5.356287 6.211263 22 H 4.352656 3.598689 4.078012 4.731028 4.969888 6 7 8 9 10 6 H 0.000000 7 H 3.821874 0.000000 8 H 3.360451 2.564195 0.000000 9 C 2.139488 5.216774 4.606332 0.000000 10 C 2.989840 2.195509 3.473374 3.652150 0.000000 11 O 3.665271 3.155860 4.121741 3.626931 1.210600 12 O 2.630863 5.639114 5.499932 1.213131 3.833679 13 O 3.014711 2.757784 4.337494 3.941862 1.372420 14 O 3.273472 6.138906 5.106190 1.372014 4.656804 15 C 4.495692 7.363099 6.523473 2.389897 5.642530 16 H 5.235337 8.069884 6.943080 3.237918 6.484661 17 H 4.873101 7.301097 6.739585 2.753328 5.417167 18 H 4.587288 7.778938 7.074027 2.602047 6.016239 19 C 3.827179 4.150773 5.663953 4.141949 2.396462 20 H 4.647899 4.405787 6.064417 4.707089 2.599469 21 H 4.361995 4.618631 6.314068 4.932554 3.238512 22 H 3.452495 4.729801 5.786303 3.340101 2.770032 11 12 13 14 15 11 O 0.000000 12 O 3.782683 0.000000 13 O 2.258156 3.769843 0.000000 14 O 4.405950 2.262707 5.175829 0.000000 15 C 5.195724 2.653854 6.053744 1.457042 0.000000 16 H 6.017288 3.688736 7.005637 2.005463 1.094206 17 H 4.768023 2.819417 5.881276 2.082282 1.094649 18 H 5.688481 2.475575 6.189193 2.104687 1.095599 19 C 2.655105 3.571670 1.460860 5.355804 5.904692 20 H 2.460483 4.187517 2.108533 5.772976 6.220417 21 H 3.683685 4.259025 2.006679 6.215393 6.744478 22 H 2.843515 2.586048 2.082093 4.535267 4.951239 16 17 18 19 20 16 H 0.000000 17 H 1.816133 0.000000 18 H 1.816558 1.802110 0.000000 19 C 6.946619 5.576708 5.908470 0.000000 20 H 7.238084 5.713163 6.337992 1.094456 0.000000 21 H 7.806224 6.479271 6.617153 1.093612 1.817334 22 H 6.019830 4.662057 4.868264 1.099206 1.807801 21 22 21 H 0.000000 22 H 1.819574 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3848274 0.6480219 0.5077943 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.1484030599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000261 0.000170 -0.000217 Rot= 1.000000 -0.000033 0.000018 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213574293299 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.42D-05 Max=9.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.05D-06 Max=2.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.47D-07 Max=5.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.42D-07 Max=8.11D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.28D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=2.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220966 -0.001131926 -0.000712507 2 6 -0.000371835 -0.001591840 -0.000194300 3 6 -0.000539286 0.000645326 0.000992457 4 6 0.000005554 -0.000527058 -0.000381663 5 1 0.000015857 -0.000058929 -0.000093990 6 1 -0.000066154 -0.000204195 0.000028533 7 1 -0.000023349 0.000123583 0.000150785 8 1 0.000058420 -0.000057851 -0.000086652 9 6 0.000693985 -0.000753622 -0.000242853 10 6 -0.001202372 0.000562861 0.000988726 11 8 -0.001998836 0.000129588 0.001236677 12 8 0.002607029 -0.001296377 -0.000520423 13 8 -0.001326074 0.001450435 0.000486375 14 8 0.000423235 0.000325920 -0.000124197 15 6 0.001051233 0.000920895 0.000167488 16 1 0.000051896 0.000134186 0.000015549 17 1 0.000106675 0.000063352 0.000015268 18 1 0.000139128 0.000076146 0.000026427 19 6 0.000414794 0.000950828 -0.001316096 20 1 0.000057026 -0.000046872 -0.000143693 21 1 0.000079243 0.000102309 -0.000157663 22 1 0.000044797 0.000183242 -0.000134246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607029 RMS 0.000720759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 72 Maximum DWI gradient std dev = 0.002670913 at pt 71 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 9.36668 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357157 1.764179 0.004612 2 6 0 0.678611 0.762431 -0.822814 3 6 0 -2.048378 1.611975 0.015001 4 6 0 -0.971494 2.390154 -0.161661 5 1 0 0.947077 2.055817 0.877150 6 1 0 0.101532 0.561431 -1.738416 7 1 0 -3.077399 1.945102 -0.112618 8 1 0 -1.022085 3.445891 -0.424490 9 6 0 1.608277 -0.334981 -0.511781 10 6 0 -1.877666 0.202743 0.475797 11 8 0 -1.402072 -0.168223 1.525309 12 8 0 1.362775 -1.506066 -0.711752 13 8 0 -2.324623 -0.685621 -0.470138 14 8 0 2.769145 0.070972 0.096866 15 6 0 3.643809 -1.004005 0.546979 16 1 0 4.571758 -0.475501 0.785451 17 1 0 3.195969 -1.470370 1.430262 18 1 0 3.782486 -1.740522 -0.252190 19 6 0 -2.120235 -2.097005 -0.154094 20 1 0 -2.433049 -2.306888 0.873484 21 1 0 -2.751900 -2.600439 -0.891376 22 1 0 -1.054598 -2.326265 -0.295998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338457 0.000000 3 C 2.410367 2.976597 0.000000 4 C 1.478109 2.410281 1.340317 0.000000 5 H 1.092877 2.152858 3.148499 2.207221 0.000000 6 H 2.133095 1.100794 2.966518 2.642304 3.128789 7 H 3.441315 4.001338 1.089103 2.152978 4.145878 8 H 2.216888 3.201873 2.147016 1.089137 2.739375 9 C 2.497686 1.471507 4.176035 3.768842 2.842926 10 C 2.766682 2.921334 1.492451 2.451992 3.402079 11 O 3.023505 3.272467 2.422364 3.094602 3.299237 12 O 3.495561 2.372023 4.678281 4.575144 3.922298 13 O 3.663175 3.352708 2.364449 3.374390 4.476012 14 O 2.948415 2.386265 5.058648 4.408835 2.805064 15 C 4.331177 3.713359 6.287078 5.772653 4.091930 16 H 4.836191 4.390397 6.984078 6.311628 4.422023 17 H 4.533613 4.049549 6.245558 5.899629 4.218702 18 H 4.907317 4.027956 6.731241 6.298493 4.871052 19 C 4.590359 4.056735 3.713528 4.631874 5.264769 20 H 5.011364 4.688344 4.030193 5.026915 5.518919 21 H 5.433131 4.804372 4.365878 5.348677 6.204098 22 H 4.337643 3.580725 4.073580 4.719063 4.958389 6 7 8 9 10 6 H 0.000000 7 H 3.829278 0.000000 8 H 3.362890 2.563971 0.000000 9 C 2.139735 5.226249 4.606671 0.000000 10 C 2.991425 2.195770 3.472829 3.662822 0.000000 11 O 3.666759 3.155260 4.124067 3.638646 1.210488 12 O 2.630459 5.655499 5.503813 1.213136 3.851073 13 O 3.008305 2.759565 4.332215 3.948720 1.372500 14 O 3.274900 6.143153 5.102482 1.372174 4.664098 15 C 4.496815 7.369325 6.520422 2.389970 5.652256 16 H 5.237180 8.073131 6.937749 3.238020 6.492378 17 H 4.872810 7.307604 6.738080 2.753436 5.426978 18 H 4.588821 7.788539 7.071950 2.601945 6.028563 19 C 3.809673 4.154096 5.657097 4.139381 2.396757 20 H 4.633937 4.412143 6.063829 4.705284 2.600934 21 H 4.342461 4.623240 6.306215 4.928239 3.239024 22 H 3.428701 4.729685 5.773677 3.332068 2.769294 11 12 13 14 15 11 O 0.000000 12 O 3.799822 0.000000 13 O 2.258453 3.785288 0.000000 14 O 4.415509 2.262474 5.180772 0.000000 15 C 5.207358 2.653222 6.062844 1.457126 0.000000 16 H 6.027309 3.687988 7.012897 2.005541 1.094200 17 H 4.779812 2.819592 5.891034 2.082273 1.094644 18 H 5.701866 2.474100 6.201379 2.104806 1.095609 19 C 2.656380 3.576527 1.460706 5.354357 5.908499 20 H 2.462048 4.190772 2.108455 5.772363 6.223529 21 H 3.684844 4.261510 2.006622 6.212487 6.747041 22 H 2.845178 2.586363 2.082066 4.530132 4.953182 16 17 18 19 20 16 H 0.000000 17 H 1.816133 0.000000 18 H 1.816570 1.802118 0.000000 19 C 6.949445 5.582551 5.914289 0.000000 20 H 7.240790 5.718007 6.341986 1.094450 0.000000 21 H 7.807885 6.484150 6.621648 1.093632 1.817297 22 H 6.020859 4.666889 4.872617 1.099217 1.807813 21 22 21 H 0.000000 22 H 1.819472 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3868095 0.6459139 0.5070853 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0329410561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000262 0.000182 -0.000213 Rot= 1.000000 -0.000031 0.000015 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213856377771 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.41D-05 Max=9.03D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.42D-07 Max=4.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.41D-07 Max=8.16D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.27D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=2.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174489 -0.001091037 -0.000678045 2 6 -0.000385372 -0.001563362 -0.000167339 3 6 -0.000468531 0.000616986 0.000939810 4 6 0.000046441 -0.000506113 -0.000337839 5 1 0.000022566 -0.000055207 -0.000094213 6 1 -0.000069827 -0.000200334 0.000033239 7 1 -0.000017277 0.000119152 0.000142037 8 1 0.000059176 -0.000055074 -0.000078134 9 6 0.000644444 -0.000751743 -0.000240780 10 6 -0.001142093 0.000535514 0.000941102 11 8 -0.002013757 0.000118288 0.001223105 12 8 0.002513967 -0.001273947 -0.000525729 13 8 -0.001202241 0.001387233 0.000431447 14 8 0.000345552 0.000331646 -0.000119501 15 6 0.001028896 0.000954805 0.000143273 16 1 0.000048563 0.000138852 0.000011993 17 1 0.000107822 0.000064746 0.000013746 18 1 0.000137685 0.000080207 0.000023873 19 6 0.000359194 0.000918759 -0.001249622 20 1 0.000051234 -0.000040401 -0.000136453 21 1 0.000069511 0.000100549 -0.000148668 22 1 0.000038536 0.000170481 -0.000127303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513967 RMS 0.000696944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.002646988 at pt 71 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 9.54014 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356420 1.758974 0.001399 2 6 0 0.676700 0.754909 -0.823560 3 6 0 -2.050579 1.614826 0.019470 4 6 0 -0.971077 2.387802 -0.163220 5 1 0 0.948630 2.052792 0.871834 6 1 0 0.097167 0.549872 -1.736693 7 1 0 -3.078703 1.951950 -0.104651 8 1 0 -1.018591 3.443077 -0.428854 9 6 0 1.611315 -0.338566 -0.512932 10 6 0 -1.883084 0.205298 0.480258 11 8 0 -1.409437 -0.167816 1.529759 12 8 0 1.371773 -1.510746 -0.713693 13 8 0 -2.328797 -0.680621 -0.468679 14 8 0 2.770287 0.072211 0.096445 15 6 0 3.648756 -0.999299 0.547623 16 1 0 4.574672 -0.467252 0.786102 17 1 0 3.202222 -1.466628 1.431052 18 1 0 3.790444 -1.735896 -0.250957 19 6 0 -2.118621 -2.092633 -0.160033 20 1 0 -2.430481 -2.309260 0.866430 21 1 0 -2.748249 -2.594895 -0.899883 22 1 0 -1.052104 -2.316928 -0.303286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338388 0.000000 3 C 2.411379 2.981310 0.000000 4 C 1.478097 2.411961 1.340221 0.000000 5 H 1.093023 2.152396 3.148586 2.206545 0.000000 6 H 2.133097 1.100777 2.971708 2.644797 3.128605 7 H 3.442172 4.006593 1.089080 2.153017 4.145250 8 H 2.216298 3.202507 2.146741 1.089232 2.737634 9 C 2.497793 1.471626 4.184336 3.771489 2.841711 10 C 2.767417 2.924809 1.492364 2.451356 3.403700 11 O 3.027648 3.277423 2.422777 3.096695 3.305215 12 O 3.497623 2.372423 4.692465 4.581555 3.923232 13 O 3.658276 3.349581 2.363212 3.369262 4.473259 14 O 2.946347 2.386545 5.062247 4.407629 2.800423 15 C 4.329655 3.713557 6.292457 5.772400 4.087916 16 H 4.833787 4.390772 6.986897 6.309349 4.416578 17 H 4.532881 4.049292 6.251387 5.900403 4.216364 18 H 4.906151 4.028323 6.739290 6.299576 4.867312 19 C 4.581131 4.045069 3.712426 4.625058 5.259023 20 H 5.006559 4.679720 4.032384 5.025180 5.517783 21 H 5.422863 4.791376 4.365055 5.341187 6.197329 22 H 4.323164 3.563093 4.069375 4.707512 4.947554 6 7 8 9 10 6 H 0.000000 7 H 3.836083 0.000000 8 H 3.365412 2.563713 0.000000 9 C 2.139990 5.235401 4.606984 0.000000 10 C 2.992490 2.196000 3.472326 3.673288 0.000000 11 O 3.668057 3.154545 4.126436 3.650574 1.210376 12 O 2.630076 5.671678 5.507753 1.213134 3.868387 13 O 3.001212 2.761395 4.327021 3.955179 1.372586 14 O 3.276298 6.146913 5.098459 1.372331 4.671070 15 C 4.497979 7.375231 6.517081 2.390086 5.661877 16 H 5.238998 8.075898 6.931911 3.238137 6.499884 17 H 4.872602 7.314033 6.736447 2.753649 5.436882 18 H 4.590473 7.797871 7.069670 2.601877 6.040847 19 C 3.791887 4.157341 5.650347 4.136873 2.397068 20 H 4.619513 4.418270 6.063051 4.703446 2.602263 21 H 4.322754 4.627677 6.298467 4.924079 3.239502 22 H 3.405000 4.729681 5.761471 3.324405 2.768771 11 12 13 14 15 11 O 0.000000 12 O 3.817285 0.000000 13 O 2.258749 3.800441 0.000000 14 O 4.425166 2.262282 5.185246 0.000000 15 C 5.219317 2.652763 6.071702 1.457190 0.000000 16 H 6.037570 3.687388 7.019821 2.005605 1.094197 17 H 4.792082 2.820003 5.900758 2.082251 1.094640 18 H 5.715644 2.472810 6.213382 2.104912 1.095619 19 C 2.657680 3.581617 1.460553 5.352920 5.912596 20 H 2.463396 4.194228 2.108394 5.771679 6.226939 21 H 3.685959 4.264343 2.006570 6.209699 6.750028 22 H 2.847178 2.587188 2.082019 4.525311 4.955631 16 17 18 19 20 16 H 0.000000 17 H 1.816131 0.000000 18 H 1.816580 1.802128 0.000000 19 C 6.952496 5.588810 5.920521 0.000000 20 H 7.243730 5.723301 6.346433 1.094446 0.000000 21 H 7.809903 6.489556 6.626725 1.093653 1.817258 22 H 6.022348 4.672282 4.877561 1.099221 1.807822 21 22 21 H 0.000000 22 H 1.819369 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3887389 0.6438472 0.5063905 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9194286723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000261 0.000193 -0.000209 Rot= 1.000000 -0.000029 0.000013 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214129210446 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.38D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.40D-07 Max=8.21D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.38D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133052 -0.001051536 -0.000646369 2 6 -0.000398435 -0.001536051 -0.000140368 3 6 -0.000404892 0.000590652 0.000891664 4 6 0.000082413 -0.000485534 -0.000297395 5 1 0.000028572 -0.000051537 -0.000094601 6 1 -0.000073254 -0.000196805 0.000037974 7 1 -0.000011869 0.000114946 0.000134163 8 1 0.000059689 -0.000052349 -0.000070208 9 6 0.000599182 -0.000748507 -0.000237801 10 6 -0.001085290 0.000510106 0.000895728 11 8 -0.002025887 0.000107595 0.001207636 12 8 0.002428635 -0.001250514 -0.000530227 13 8 -0.001082283 0.001328839 0.000377442 14 8 0.000275850 0.000335713 -0.000115261 15 6 0.001006395 0.000982818 0.000119808 16 1 0.000045386 0.000142587 0.000008617 17 1 0.000108648 0.000065862 0.000012203 18 1 0.000135975 0.000083729 0.000021370 19 6 0.000305861 0.000887401 -0.001184698 20 1 0.000045464 -0.000034156 -0.000129223 21 1 0.000060214 0.000098625 -0.000139919 22 1 0.000032679 0.000158114 -0.000120537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428635 RMS 0.000674982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.002626697 at pt 71 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 9.71360 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355854 1.753798 -0.001765 2 6 0 0.674664 0.747277 -0.824196 3 6 0 -2.052545 1.617648 0.023852 4 6 0 -0.970482 2.385473 -0.164634 5 1 0 0.950589 2.049902 0.866346 6 1 0 0.092443 0.538131 -1.734665 7 1 0 -3.079732 1.958777 -0.096873 8 1 0 -1.014962 3.440314 -0.432898 9 6 0 1.614233 -0.342244 -0.514103 10 6 0 -1.888402 0.207812 0.484637 11 8 0 -1.417079 -0.167435 1.534295 12 8 0 1.380753 -1.515492 -0.715713 13 8 0 -2.332662 -0.675676 -0.467374 14 8 0 2.771217 0.073504 0.096026 15 6 0 3.653750 -0.994315 0.548172 16 1 0 4.577521 -0.458527 0.786583 17 1 0 3.208712 -1.462716 1.431783 18 1 0 3.798553 -1.730937 -0.249839 19 6 0 -2.117215 -2.088275 -0.165841 20 1 0 -2.428151 -2.311329 0.859524 21 1 0 -2.745009 -2.589268 -0.908138 22 1 0 -1.049924 -2.307994 -0.310398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338326 0.000000 3 C 2.412381 2.985699 0.000000 4 C 1.478076 2.413548 1.340128 0.000000 5 H 1.093162 2.151952 3.148881 2.205911 0.000000 6 H 2.133113 1.100762 2.976358 2.647164 3.128437 7 H 3.443009 4.011511 1.089062 2.153043 4.144826 8 H 2.215705 3.203186 2.146464 1.089326 2.735813 9 C 2.497879 1.471735 4.192354 3.774033 2.840497 10 C 2.768275 2.928033 1.492281 2.450783 3.405711 11 O 3.032146 3.282464 2.423175 3.098895 3.311886 12 O 3.499770 2.372857 4.706490 4.587976 3.924281 13 O 3.653389 3.346062 2.362012 3.364197 4.470718 14 O 2.943965 2.386695 5.065400 4.406071 2.795394 15 C 4.327895 3.713689 6.297544 5.771878 4.083573 16 H 4.830978 4.390999 6.989281 6.306623 4.410580 17 H 4.532088 4.049062 6.257135 5.901082 4.213944 18 H 4.904804 4.028662 6.747094 6.300460 4.863282 19 C 4.572145 4.033407 3.711337 4.618378 5.253697 20 H 5.001776 4.670915 4.034388 5.023310 5.516906 21 H 5.412862 4.778466 4.364200 5.333834 6.190971 22 H 4.309248 3.545825 4.065420 4.696402 4.937412 6 7 8 9 10 6 H 0.000000 7 H 3.842303 0.000000 8 H 3.368027 2.563423 0.000000 9 C 2.140252 5.244244 4.607277 0.000000 10 C 2.993018 2.196201 3.471863 3.683545 0.000000 11 O 3.669139 3.153713 4.128850 3.662697 1.210264 12 O 2.629710 5.687656 5.511755 1.213124 3.885613 13 O 2.993408 2.763282 4.321908 3.961230 1.372677 14 O 3.277673 6.150209 5.094146 1.372485 4.677725 15 C 4.499182 7.380827 6.513471 2.390241 5.671384 16 H 5.240797 8.078204 6.925602 3.238269 6.507177 17 H 4.872465 7.320378 6.734698 2.753959 5.446864 18 H 4.592236 7.806933 7.067197 2.601837 6.053071 19 C 3.773832 4.160507 5.643719 4.134443 2.397393 20 H 4.604632 4.424145 6.062083 4.701597 2.603448 21 H 4.302895 4.631943 6.290847 4.920099 3.239946 22 H 3.381415 4.729805 5.749719 3.317138 2.768467 11 12 13 14 15 11 O 0.000000 12 O 3.835056 0.000000 13 O 2.259044 3.815287 0.000000 14 O 4.434918 2.262127 5.189246 0.000000 15 C 5.231584 2.652460 6.080295 1.457236 0.000000 16 H 6.048061 3.686923 7.026393 2.005657 1.094195 17 H 4.804810 2.820631 5.910419 2.082215 1.094635 18 H 5.729790 2.471683 6.225167 2.105006 1.095628 19 C 2.658999 3.586951 1.460402 5.351508 5.916975 20 H 2.464520 4.197913 2.108349 5.770943 6.230648 21 H 3.687024 4.267544 2.006523 6.207048 6.753430 22 H 2.849507 2.588538 2.081952 4.520822 4.958572 16 17 18 19 20 16 H 0.000000 17 H 1.816127 0.000000 18 H 1.816587 1.802139 0.000000 19 C 6.955766 5.595465 5.927146 0.000000 20 H 7.246905 5.729035 6.351329 1.094444 0.000000 21 H 7.812271 6.495470 6.632367 1.093674 1.817217 22 H 6.024287 4.678212 4.883072 1.099220 1.807827 21 22 21 H 0.000000 22 H 1.819264 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3906142 0.6418222 0.5057090 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8078925016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000259 0.000202 -0.000204 Rot= 1.000000 -0.000026 0.000011 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214393510711 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.93D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.97D-06 Max=2.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.33D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.39D-07 Max=8.25D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.24D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.35D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096102 -0.001013339 -0.000617331 2 6 -0.000410911 -0.001509801 -0.000113409 3 6 -0.000347679 0.000566136 0.000847559 4 6 0.000113970 -0.000465431 -0.000260226 5 1 0.000033936 -0.000047914 -0.000095158 6 1 -0.000076433 -0.000193576 0.000042742 7 1 -0.000007058 0.000110956 0.000127062 8 1 0.000059983 -0.000049693 -0.000062860 9 6 0.000557902 -0.000744018 -0.000234018 10 6 -0.001031891 0.000486473 0.000852658 11 8 -0.002035585 0.000097554 0.001190528 12 8 0.002350410 -0.001226108 -0.000534001 13 8 -0.000966881 0.001274849 0.000324944 14 8 0.000213572 0.000338297 -0.000111362 15 6 0.000983835 0.001005401 0.000097055 16 1 0.000042371 0.000145472 0.000005411 17 1 0.000109184 0.000066720 0.000010644 18 1 0.000134025 0.000086748 0.000018909 19 6 0.000254981 0.000856709 -0.001121642 20 1 0.000039760 -0.000028194 -0.000122071 21 1 0.000051399 0.000096568 -0.000131466 22 1 0.000027214 0.000146193 -0.000113968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350410 RMS 0.000654743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.002617549 at pt 71 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 9.88705 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355450 1.748660 -0.004881 2 6 0 0.672505 0.739542 -0.824713 3 6 0 -2.054287 1.620439 0.028148 4 6 0 -0.969722 2.383173 -0.165908 5 1 0 0.952939 2.047160 0.860682 6 1 0 0.087363 0.526209 -1.732317 7 1 0 -3.080503 1.965576 -0.089271 8 1 0 -1.011212 3.437606 -0.436627 9 6 0 1.617036 -0.346006 -0.515289 10 6 0 -1.893617 0.210287 0.488931 11 8 0 -1.424987 -0.167082 1.538905 12 8 0 1.389717 -1.520289 -0.717808 13 8 0 -2.336208 -0.670787 -0.466229 14 8 0 2.771948 0.074847 0.095608 15 6 0 3.658780 -0.989076 0.548621 16 1 0 4.580303 -0.449368 0.786893 17 1 0 3.215422 -1.458648 1.432449 18 1 0 3.806789 -1.725667 -0.248841 19 6 0 -2.116022 -2.083937 -0.171504 20 1 0 -2.426073 -2.313086 0.852785 21 1 0 -2.742184 -2.583574 -0.916122 22 1 0 -1.048059 -2.299485 -0.317317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338270 0.000000 3 C 2.413372 2.989773 0.000000 4 C 1.478045 2.415048 1.340039 0.000000 5 H 1.093295 2.151525 3.149382 2.205315 0.000000 6 H 2.133141 1.100749 2.980477 2.649412 3.128283 7 H 3.443827 4.016105 1.089048 2.153058 4.144601 8 H 2.215109 3.203914 2.146187 1.089421 2.733906 9 C 2.497947 1.471834 4.200100 3.776480 2.839289 10 C 2.769250 2.930999 1.492201 2.450272 3.408105 11 O 3.036989 3.287572 2.423558 3.101202 3.319245 12 O 3.502000 2.373322 4.720358 4.594406 3.925442 13 O 3.648505 3.342139 2.360848 3.359189 4.468379 14 O 2.941294 2.386728 5.068130 4.404186 2.790008 15 C 4.325916 3.713759 6.302348 5.771104 4.078932 16 H 4.827796 4.391089 6.991250 6.303483 4.404074 17 H 4.531245 4.048857 6.262800 5.901675 4.211465 18 H 4.903285 4.028973 6.754654 6.301151 4.858984 19 C 4.563413 4.021766 3.710266 4.611845 5.248799 20 H 4.997024 4.661944 4.036195 5.021310 5.516297 21 H 5.403142 4.765664 4.363321 5.326633 6.185035 22 H 4.295921 3.528948 4.061729 4.685761 4.927981 6 7 8 9 10 6 H 0.000000 7 H 3.847955 0.000000 8 H 3.370744 2.563102 0.000000 9 C 2.140518 5.252787 4.607559 0.000000 10 C 2.992997 2.196373 3.471439 3.693590 0.000000 11 O 3.669979 3.152764 4.131309 3.675001 1.210152 12 O 2.629355 5.703435 5.515818 1.213108 3.902742 13 O 2.984875 2.765227 4.316872 3.966867 1.372773 14 O 3.279029 6.153065 5.089570 1.372637 4.684074 15 C 4.500420 7.386122 6.509612 2.390431 5.680770 16 H 5.242583 8.080072 6.918859 3.238412 6.514259 17 H 4.872387 7.326637 6.732844 2.754359 5.456909 18 H 4.594102 7.815723 7.064545 2.601822 6.065217 19 C 3.755517 4.163597 5.637228 4.132108 2.397729 20 H 4.589304 4.429752 6.060931 4.699762 2.604479 21 H 4.282903 4.636044 6.283374 4.916318 3.240354 22 H 3.357969 4.730072 5.738450 3.310288 2.768386 11 12 13 14 15 11 O 0.000000 12 O 3.853113 0.000000 13 O 2.259337 3.829812 0.000000 14 O 4.444761 2.262006 5.192773 0.000000 15 C 5.244141 2.652297 6.088605 1.457266 0.000000 16 H 6.058772 3.686576 7.032600 2.005698 1.094196 17 H 4.817974 2.821455 5.919992 2.082167 1.094630 18 H 5.744276 2.470698 6.236701 2.105088 1.095636 19 C 2.660331 3.592541 1.460253 5.350135 5.921624 20 H 2.465414 4.201849 2.108322 5.770179 6.234657 21 H 3.688034 4.271125 2.006483 6.204551 6.757236 22 H 2.852153 2.590422 2.081865 4.516681 4.961990 16 17 18 19 20 16 H 0.000000 17 H 1.816120 0.000000 18 H 1.816592 1.802152 0.000000 19 C 6.959247 5.602495 5.934141 0.000000 20 H 7.250317 5.735202 6.356666 1.094445 0.000000 21 H 7.814980 6.501870 6.638548 1.093696 1.817174 22 H 6.026663 4.684651 4.889121 1.099212 1.807829 21 22 21 H 0.000000 22 H 1.819158 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3924343 0.6398393 0.5050401 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6983428362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000256 0.000211 -0.000198 Rot= 1.000000 -0.000024 0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214649946869 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.96D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.94D-06 Max=2.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.29D-07 Max=4.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.38D-07 Max=8.29D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.23D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.31D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063136 -0.000976386 -0.000590781 2 6 -0.000422694 -0.001484505 -0.000086508 3 6 -0.000296260 0.000543266 0.000807079 4 6 0.000141573 -0.000445901 -0.000226208 5 1 0.000038716 -0.000044343 -0.000095882 6 1 -0.000079358 -0.000190611 0.000047542 7 1 -0.000002781 0.000107170 0.000120643 8 1 0.000060084 -0.000047123 -0.000056075 9 6 0.000520329 -0.000738374 -0.000229509 10 6 -0.000981828 0.000464470 0.000811882 11 8 -0.002043161 0.000088183 0.001172032 12 8 0.002278659 -0.001200798 -0.000537144 13 8 -0.000856559 0.001224862 0.000274453 14 8 0.000158152 0.000339540 -0.000107702 15 6 0.000961332 0.001023033 0.000074988 16 1 0.000039523 0.000147590 0.000002366 17 1 0.000109468 0.000067337 0.000009072 18 1 0.000131870 0.000089302 0.000016487 19 6 0.000206691 0.000826677 -0.001060710 20 1 0.000034159 -0.000022555 -0.000115063 21 1 0.000043099 0.000094406 -0.000123350 22 1 0.000022123 0.000134760 -0.000107611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278659 RMS 0.000636096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.002626649 at pt 71 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.06051 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355199 1.743569 -0.007951 2 6 0 0.670224 0.731712 -0.825102 3 6 0 -2.055815 1.623199 0.032361 4 6 0 -0.968807 2.380907 -0.167046 5 1 0 0.955665 2.044580 0.854838 6 1 0 0.081933 0.514106 -1.729638 7 1 0 -3.081029 1.972341 -0.081833 8 1 0 -1.007354 3.434961 -0.440048 9 6 0 1.619729 -0.349842 -0.516482 10 6 0 -1.898728 0.212722 0.493134 11 8 0 -1.433150 -0.166756 1.543577 12 8 0 1.398666 -1.525127 -0.719977 13 8 0 -2.339427 -0.665955 -0.465248 14 8 0 2.772491 0.076234 0.095193 15 6 0 3.663837 -0.983605 0.548968 16 1 0 4.583016 -0.439818 0.787029 17 1 0 3.222333 -1.454441 1.433047 18 1 0 3.815127 -1.720107 -0.247971 19 6 0 -2.115043 -2.079630 -0.177013 20 1 0 -2.424261 -2.314531 0.846228 21 1 0 -2.739776 -2.577830 -0.923824 22 1 0 -1.046506 -2.291416 -0.324029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338220 0.000000 3 C 2.414354 2.993541 0.000000 4 C 1.478005 2.416465 1.339952 0.000000 5 H 1.093422 2.151116 3.150086 2.204756 0.000000 6 H 2.133181 1.100738 2.984074 2.651546 3.128142 7 H 3.444627 4.020387 1.089038 2.153061 4.144571 8 H 2.214512 3.204698 2.145908 1.089516 2.731909 9 C 2.498001 1.471925 4.207582 3.778837 2.838090 10 C 2.770337 2.933703 1.492124 2.449820 3.410879 11 O 3.042166 3.292730 2.423928 3.103616 3.327282 12 O 3.504309 2.373815 4.734069 4.600843 3.926716 13 O 3.643615 3.337809 2.359719 3.354234 4.466235 14 O 2.938358 2.386654 5.070462 4.401998 2.784295 15 C 4.323740 3.713771 6.306880 5.770095 4.074022 16 H 4.824273 4.391058 6.992828 6.299959 4.397102 17 H 4.530364 4.048673 6.268384 5.902189 4.208949 18 H 4.901609 4.029256 6.761970 6.301657 4.854439 19 C 4.554946 4.010159 3.709217 4.605469 5.244337 20 H 4.992313 4.652824 4.037802 5.019184 5.515960 21 H 5.393717 4.752990 4.362423 5.319597 6.179530 22 H 4.283199 3.512484 4.058317 4.675605 4.919277 6 7 8 9 10 6 H 0.000000 7 H 3.853056 0.000000 8 H 3.373571 2.562753 0.000000 9 C 2.140787 5.261044 4.607834 0.000000 10 C 2.992418 2.196516 3.471052 3.703423 0.000000 11 O 3.670557 3.151698 4.133816 3.687470 1.210040 12 O 2.629006 5.719019 5.519942 1.213085 3.919766 13 O 2.975603 2.767234 4.311909 3.972087 1.372874 14 O 3.280372 6.155506 5.084757 1.372788 4.690125 15 C 4.501691 7.391126 6.505528 2.390652 5.690030 16 H 5.244362 8.081524 6.911719 3.238566 6.521134 17 H 4.872357 7.332808 6.730897 2.754839 5.467004 18 H 4.596061 7.824241 7.061723 2.601826 6.077269 19 C 3.736953 4.166612 5.630886 4.129883 2.398075 20 H 4.573541 4.435078 6.059603 4.697961 2.605353 21 H 4.262797 4.639985 6.276064 4.912753 3.240727 22 H 3.334676 4.730494 5.727686 3.303871 2.768527 11 12 13 14 15 11 O 0.000000 12 O 3.871437 0.000000 13 O 2.259627 3.844009 0.000000 14 O 4.454691 2.261914 5.195829 0.000000 15 C 5.256972 2.652257 6.096615 1.457282 0.000000 16 H 6.069694 3.686333 7.038434 2.005729 1.094198 17 H 4.831549 2.822458 5.929452 2.082108 1.094626 18 H 5.759075 2.469836 6.247958 2.105159 1.095644 19 C 2.661671 3.598394 1.460105 5.348816 5.926531 20 H 2.466076 4.206058 2.108310 5.769405 6.238962 21 H 3.688985 4.275095 2.006449 6.202220 6.761429 22 H 2.855105 2.592844 2.081757 4.512899 4.965866 16 17 18 19 20 16 H 0.000000 17 H 1.816111 0.000000 18 H 1.816596 1.802166 0.000000 19 C 6.962927 5.609878 5.941482 0.000000 20 H 7.253963 5.741788 6.362434 1.094448 0.000000 21 H 7.818017 6.508731 6.645240 1.093719 1.817130 22 H 6.029460 4.691570 4.895677 1.099199 1.807829 21 22 21 H 0.000000 22 H 1.819051 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3941986 0.6378983 0.5043827 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5907744060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000252 0.000219 -0.000192 Rot= 1.000000 -0.000021 0.000005 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214899136596 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.95D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.92D-06 Max=2.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.25D-07 Max=4.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.38D-07 Max=8.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.22D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.28D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033707 -0.000940645 -0.000566558 2 6 -0.000433677 -0.001460055 -0.000059725 3 6 -0.000250055 0.000521886 0.000769847 4 6 0.000165648 -0.000427025 -0.000195207 5 1 0.000042961 -0.000040834 -0.000096765 6 1 -0.000082024 -0.000187876 0.000052363 7 1 0.000001019 0.000103577 0.000114823 8 1 0.000060014 -0.000044651 -0.000049834 9 6 0.000486193 -0.000731685 -0.000224361 10 6 -0.000935007 0.000443968 0.000773370 11 8 -0.002048889 0.000079494 0.001152366 12 8 0.002212753 -0.001174658 -0.000539739 13 8 -0.000751700 0.001178491 0.000226369 14 8 0.000109031 0.000339561 -0.000104183 15 6 0.000939014 0.001036184 0.000053584 16 1 0.000036849 0.000149021 -0.000000525 17 1 0.000109534 0.000067735 0.000007495 18 1 0.000129543 0.000091431 0.000014100 19 6 0.000161077 0.000797326 -0.001002094 20 1 0.000028696 -0.000017265 -0.000108253 21 1 0.000035337 0.000092170 -0.000115600 22 1 0.000017386 0.000123850 -0.000101475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212753 RMS 0.000618911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.002660226 at pt 71 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.23398 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355090 1.738534 -0.010978 2 6 0 0.667825 0.723794 -0.825358 3 6 0 -2.057143 1.625928 0.036494 4 6 0 -0.967749 2.378676 -0.168053 5 1 0 0.958750 2.042176 0.848809 6 1 0 0.076159 0.501825 -1.726617 7 1 0 -3.081326 1.979067 -0.074551 8 1 0 -1.003401 3.432381 -0.443169 9 6 0 1.622318 -0.353741 -0.517679 10 6 0 -1.903734 0.215117 0.497244 11 8 0 -1.441555 -0.166458 1.548300 12 8 0 1.407602 -1.529992 -0.722216 13 8 0 -2.342317 -0.661179 -0.464432 14 8 0 2.772859 0.077660 0.094781 15 6 0 3.668912 -0.977924 0.549210 16 1 0 4.585660 -0.429919 0.786990 17 1 0 3.229427 -1.450109 1.433569 18 1 0 3.823542 -1.714279 -0.247235 19 6 0 -2.114278 -2.075361 -0.182357 20 1 0 -2.422725 -2.315663 0.839868 21 1 0 -2.737779 -2.572052 -0.931234 22 1 0 -1.045262 -2.283799 -0.330521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338176 0.000000 3 C 2.415326 2.997013 0.000000 4 C 1.477958 2.417806 1.339869 0.000000 5 H 1.093543 2.150721 3.150988 2.204232 0.000000 6 H 2.133230 1.100730 2.987164 2.653570 3.128013 7 H 3.445411 4.024370 1.089031 2.153053 4.144731 8 H 2.213912 3.205543 2.145628 1.089611 2.729820 9 C 2.498044 1.472007 4.214810 3.781109 2.836904 10 C 2.771529 2.936144 1.492050 2.449424 3.414024 11 O 3.047667 3.297922 2.424284 3.106134 3.335988 12 O 3.506694 2.374334 4.747624 4.607285 3.928100 13 O 3.638715 3.333072 2.358624 3.349328 4.464277 14 O 2.935181 2.386485 5.072420 4.399534 2.778285 15 C 4.321385 3.713732 6.311151 5.768870 4.068874 16 H 4.820442 4.390917 6.994038 6.296083 4.389709 17 H 4.529456 4.048507 6.273886 5.902633 4.206420 18 H 4.899785 4.029514 6.769043 6.301986 4.849670 19 C 4.546751 3.998603 3.708194 4.599259 5.240317 20 H 4.987656 4.643574 4.039208 5.016940 5.515906 21 H 5.384595 4.740459 4.361514 5.312736 6.174462 22 H 4.271095 3.496448 4.055190 4.665949 4.911307 6 7 8 9 10 6 H 0.000000 7 H 3.857626 0.000000 8 H 3.376514 2.562376 0.000000 9 C 2.141059 5.269024 4.608109 0.000000 10 C 2.991276 2.196632 3.470700 3.713045 0.000000 11 O 3.670850 3.150519 4.136371 3.700089 1.209929 12 O 2.628658 5.734409 5.524125 1.213056 3.936678 13 O 2.965588 2.769303 4.307015 3.976893 1.372978 14 O 3.281706 6.157556 5.079732 1.372938 4.695890 15 C 4.502990 7.395849 6.501240 2.390900 5.699160 16 H 5.246138 8.082582 6.904220 3.238728 6.527806 17 H 4.872363 7.338888 6.728870 2.755393 5.477136 18 H 4.598105 7.832486 7.058745 2.601844 6.089212 19 C 3.718151 4.169555 5.624704 4.127780 2.398432 20 H 4.557358 4.440115 6.058108 4.696216 2.606068 21 H 4.242594 4.643772 6.268930 4.909417 3.241063 22 H 3.311551 4.731079 5.717443 3.297898 2.768890 11 12 13 14 15 11 O 0.000000 12 O 3.890009 0.000000 13 O 2.259914 3.857873 0.000000 14 O 4.464705 2.261848 5.198425 0.000000 15 C 5.270060 2.652324 6.104315 1.457283 0.000000 16 H 6.080816 3.686179 7.043890 2.005751 1.094201 17 H 4.845513 2.823621 5.938783 2.082039 1.094621 18 H 5.774162 2.469076 6.258915 2.105221 1.095652 19 C 2.663014 3.604514 1.459959 5.347561 5.931682 20 H 2.466507 4.210557 2.108313 5.768643 6.243562 21 H 3.689874 4.279458 2.006423 6.200065 6.765991 22 H 2.858348 2.595802 2.081629 4.509480 4.970178 16 17 18 19 20 16 H 0.000000 17 H 1.816099 0.000000 18 H 1.816597 1.802181 0.000000 19 C 6.966799 5.617593 5.949143 0.000000 20 H 7.257843 5.748782 6.368619 1.094454 0.000000 21 H 7.821367 6.516026 6.652410 1.093741 1.817084 22 H 6.032659 4.698938 4.902707 1.099180 1.807825 21 22 21 H 0.000000 22 H 1.818945 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3959069 0.6359990 0.5037359 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4851679532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000247 0.000226 -0.000185 Rot= 1.000000 -0.000018 0.000003 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215141647525 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.94D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.90D-06 Max=2.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.21D-07 Max=4.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.37D-07 Max=8.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.20D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.25D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007414 -0.000906101 -0.000544504 2 6 -0.000443762 -0.001436354 -0.000033132 3 6 -0.000208542 0.000501866 0.000735519 4 6 0.000186581 -0.000408870 -0.000167071 5 1 0.000046716 -0.000037396 -0.000097794 6 1 -0.000084420 -0.000185332 0.000057195 7 1 0.000004393 0.000100168 0.000109530 8 1 0.000059795 -0.000042287 -0.000044110 9 6 0.000455215 -0.000724069 -0.000218665 10 6 -0.000891316 0.000424836 0.000737086 11 8 -0.002053008 0.000071497 0.001131715 12 8 0.002152088 -0.001147785 -0.000541864 13 8 -0.000652562 0.001135368 0.000180995 14 8 0.000065679 0.000338490 -0.000100714 15 6 0.000917018 0.001045302 0.000032833 16 1 0.000034349 0.000149845 -0.000003270 17 1 0.000109421 0.000067930 0.000005918 18 1 0.000127080 0.000093171 0.000011748 19 6 0.000118188 0.000768685 -0.000945930 20 1 0.000023397 -0.000012337 -0.000101684 21 1 0.000028122 0.000089891 -0.000108237 22 1 0.000012982 0.000113484 -0.000095564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152088 RMS 0.000603060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 23 Maximum DWI gradient std dev = 0.002722583 at pt 71 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.40744 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355116 1.733561 -0.013963 2 6 0 0.665312 0.715799 -0.825474 3 6 0 -2.058280 1.628625 0.040549 4 6 0 -0.966559 2.376485 -0.168937 5 1 0 0.962179 2.039957 0.842592 6 1 0 0.070052 0.489371 -1.723245 7 1 0 -3.081407 1.985748 -0.067415 8 1 0 -0.999367 3.429870 -0.446002 9 6 0 1.624808 -0.357694 -0.518872 10 6 0 -1.908635 0.217473 0.501258 11 8 0 -1.450191 -0.166185 1.553063 12 8 0 1.416526 -1.534873 -0.724522 13 8 0 -2.344876 -0.656460 -0.463781 14 8 0 2.773064 0.079119 0.094373 15 6 0 3.673997 -0.972056 0.549342 16 1 0 4.588234 -0.419713 0.786776 17 1 0 3.236689 -1.445669 1.434011 18 1 0 3.832014 -1.708204 -0.246638 19 6 0 -2.113726 -2.071138 -0.187531 20 1 0 -2.421474 -2.316490 0.833713 21 1 0 -2.736185 -2.566255 -0.938346 22 1 0 -1.044317 -2.276639 -0.336782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338137 0.000000 3 C 2.416291 3.000199 0.000000 4 C 1.477902 2.419075 1.339788 0.000000 5 H 1.093659 2.150342 3.152084 2.203741 0.000000 6 H 2.133287 1.100726 2.989759 2.655491 3.127895 7 H 3.446179 4.028068 1.089029 2.153036 4.145074 8 H 2.213311 3.206452 2.145346 1.089707 2.727635 9 C 2.498079 1.472081 4.221794 3.783302 2.835735 10 C 2.772823 2.938324 1.491977 2.449082 3.417533 11 O 3.053481 3.303133 2.424627 3.108755 3.345350 12 O 3.509152 2.374877 4.761022 4.613729 3.929592 13 O 3.633799 3.327934 2.357562 3.344465 4.462498 14 O 2.931789 2.386231 5.074027 4.396818 2.772008 15 C 4.318871 3.713645 6.315173 5.767445 4.063518 16 H 4.816332 4.390678 6.994904 6.291887 4.381937 17 H 4.528530 4.048357 6.279308 5.903016 4.203898 18 H 4.897826 4.029744 6.775873 6.302144 4.844697 19 C 4.538837 3.987109 3.707201 4.593222 5.236740 20 H 4.983064 4.634212 4.040415 5.014589 5.516142 21 H 5.375783 4.728086 4.360597 5.306057 6.169832 22 H 4.259617 3.480853 4.052356 4.656800 4.904076 6 7 8 9 10 6 H 0.000000 7 H 3.861685 0.000000 8 H 3.379577 2.561973 0.000000 9 C 2.141331 5.276741 4.608388 0.000000 10 C 2.989572 2.196721 3.470384 3.722459 0.000000 11 O 3.670843 3.149228 4.138975 3.712844 1.209818 12 O 2.628308 5.749606 5.528362 1.213023 3.953473 13 O 2.954836 2.771434 4.302185 3.981292 1.373085 14 O 3.283035 6.159241 5.074522 1.373087 4.701384 15 C 4.504314 7.400303 6.496768 2.391171 5.708159 16 H 5.247915 8.083272 6.896399 3.238898 6.534281 17 H 4.872395 7.344878 6.726774 2.756012 5.487297 18 H 4.600224 7.840459 7.055621 2.601874 6.101035 19 C 3.699122 4.172428 5.618691 4.125810 2.398798 20 H 4.540770 4.444862 6.056460 4.694547 2.606626 21 H 4.222308 4.647412 6.261985 4.906318 3.241364 22 H 3.288603 4.731833 5.707731 3.292376 2.769468 11 12 13 14 15 11 O 0.000000 12 O 3.908807 0.000000 13 O 2.260197 3.871400 0.000000 14 O 4.474800 2.261804 5.200570 0.000000 15 C 5.283388 2.652484 6.111698 1.457273 0.000000 16 H 6.092130 3.686101 7.048969 2.005766 1.094206 17 H 4.859845 2.824928 5.947969 2.081959 1.094617 18 H 5.789511 2.468400 6.269552 2.105275 1.095659 19 C 2.664356 3.610902 1.459814 5.346381 5.937062 20 H 2.466711 4.215361 2.108331 5.767911 6.248451 21 H 3.690696 4.284212 2.006403 6.198092 6.770903 22 H 2.861864 2.599290 2.081481 4.506428 4.974902 16 17 18 19 20 16 H 0.000000 17 H 1.816087 0.000000 18 H 1.816596 1.802198 0.000000 19 C 6.970850 5.625616 5.957100 0.000000 20 H 7.261954 5.756171 6.375209 1.094462 0.000000 21 H 7.825012 6.523727 6.660026 1.093764 1.817036 22 H 6.036240 4.706722 4.910178 1.099155 1.807819 21 22 21 H 0.000000 22 H 1.818839 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3975596 0.6341407 0.5030984 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3814903332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000242 0.000232 -0.000179 Rot= 1.000000 -0.000016 0.000000 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215377998201 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.73D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.94D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.87D-06 Max=2.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.17D-07 Max=4.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.36D-07 Max=8.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.19D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=2.22D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016086 -0.000872757 -0.000524449 2 6 -0.000452863 -0.001413300 -0.000006810 3 6 -0.000171248 0.000483077 0.000703792 4 6 0.000204720 -0.000391491 -0.000141641 5 1 0.000050017 -0.000034048 -0.000098952 6 1 -0.000086539 -0.000182945 0.000062018 7 1 0.000007388 0.000096932 0.000104698 8 1 0.000059447 -0.000040038 -0.000038883 9 6 0.000427145 -0.000715635 -0.000212494 10 6 -0.000850635 0.000406967 0.000702958 11 8 -0.002055714 0.000064194 0.001110256 12 8 0.002096095 -0.001120274 -0.000543589 13 8 -0.000559280 0.001095149 0.000138544 14 8 0.000027578 0.000336419 -0.000097222 15 6 0.000895458 0.001050824 0.000012719 16 1 0.000032023 0.000150135 -0.000005877 17 1 0.000109159 0.000067940 0.000004347 18 1 0.000124511 0.000094561 0.000009431 19 6 0.000078020 0.000740798 -0.000892299 20 1 0.000018285 -0.000007776 -0.000095395 21 1 0.000021457 0.000087594 -0.000101274 22 1 0.000008889 0.000103676 -0.000089879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096095 RMS 0.000588418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 23 Maximum DWI gradient std dev = 0.002815854 at pt 71 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.58090 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355269 1.728658 -0.016910 2 6 0 0.662690 0.707733 -0.825443 3 6 0 -2.059237 1.631289 0.044526 4 6 0 -0.965249 2.374335 -0.169704 5 1 0 0.965933 2.037934 0.836184 6 1 0 0.063623 0.476749 -1.719513 7 1 0 -3.081286 1.992381 -0.060418 8 1 0 -0.995263 3.427429 -0.448558 9 6 0 1.627206 -0.361692 -0.520058 10 6 0 -1.913434 0.219790 0.505175 11 8 0 -1.459047 -0.165938 1.557857 12 8 0 1.425436 -1.539758 -0.726893 13 8 0 -2.347109 -0.651798 -0.463291 14 8 0 2.773121 0.080604 0.093970 15 6 0 3.679086 -0.966022 0.549364 16 1 0 4.590740 -0.409240 0.786388 17 1 0 3.244102 -1.441135 1.434368 18 1 0 3.840520 -1.701903 -0.246187 19 6 0 -2.113383 -2.066966 -0.192529 20 1 0 -2.420514 -2.317018 0.827772 21 1 0 -2.734983 -2.560452 -0.945162 22 1 0 -1.043665 -2.269939 -0.342804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338103 0.000000 3 C 2.417249 3.003113 0.000000 4 C 1.477840 2.420277 1.339710 0.000000 5 H 1.093770 2.149976 3.153369 2.203279 0.000000 6 H 2.133352 1.100725 2.991877 2.657314 3.127787 7 H 3.446933 4.031493 1.089029 2.153008 4.145594 8 H 2.212709 3.207428 2.145062 1.089802 2.725353 9 C 2.498108 1.472148 4.228544 3.785421 2.834586 10 C 2.774215 2.940246 1.491907 2.448792 3.421399 11 O 3.059595 3.308351 2.424958 3.111477 3.355352 12 O 3.511678 2.375440 4.774262 4.620169 3.931188 13 O 3.628867 3.322404 2.356530 3.339643 4.460890 14 O 2.928205 2.385902 5.075308 4.393874 2.765493 15 C 4.316217 3.713516 6.318959 5.765839 4.057982 16 H 4.811976 4.390354 6.995449 6.287401 4.373828 17 H 4.527599 4.048219 6.284653 5.903346 4.201405 18 H 4.895742 4.029949 6.782464 6.302141 4.839541 19 C 4.531208 3.975691 3.706240 4.587362 5.233607 20 H 4.978549 4.624758 4.041426 5.012140 5.516675 21 H 5.367287 4.715883 4.359680 5.299568 6.165641 22 H 4.248765 3.465706 4.049814 4.648160 4.897578 6 7 8 9 10 6 H 0.000000 7 H 3.865254 0.000000 8 H 3.382762 2.561544 0.000000 9 C 2.141604 5.284205 4.608675 0.000000 10 C 2.987309 2.196783 3.470100 3.731669 0.000000 11 O 3.670520 3.147827 4.141628 3.725722 1.209708 12 O 2.627952 5.764612 5.532649 1.212985 3.970146 13 O 2.943355 2.773627 4.297418 3.985293 1.373195 14 O 3.284361 6.160585 5.069151 1.373236 4.706619 15 C 4.505660 7.404500 6.492134 2.391463 5.717026 16 H 5.249695 8.083616 6.888291 3.239073 6.540569 17 H 4.872443 7.350779 6.724623 2.756689 5.497477 18 H 4.602409 7.848162 7.052361 2.601910 6.112728 19 C 3.679880 4.175236 5.612853 4.123983 2.399171 20 H 4.523796 4.449317 6.054670 4.692972 2.607028 21 H 4.201952 4.650913 6.255235 4.903463 3.241630 22 H 3.265840 4.732760 5.698555 3.287306 2.770256 11 12 13 14 15 11 O 0.000000 12 O 3.927812 0.000000 13 O 2.260477 3.884593 0.000000 14 O 4.484974 2.261779 5.202279 0.000000 15 C 5.296943 2.652724 6.118761 1.457252 0.000000 16 H 6.103628 3.686087 7.053671 2.005774 1.094211 17 H 4.874524 2.826362 5.956997 2.081870 1.094612 18 H 5.805099 2.467792 6.279858 2.105322 1.095665 19 C 2.665692 3.617559 1.459672 5.345284 5.942658 20 H 2.466696 4.220480 2.108362 5.767227 6.253625 21 H 3.691451 4.289353 2.006391 6.196304 6.776142 22 H 2.865637 2.603296 2.081313 4.503741 4.980014 16 17 18 19 20 16 H 0.000000 17 H 1.816072 0.000000 18 H 1.816594 1.802215 0.000000 19 C 6.975069 5.633925 5.965326 0.000000 20 H 7.266293 5.763941 6.382187 1.094472 0.000000 21 H 7.828933 6.531807 6.668052 1.093787 1.816987 22 H 6.040181 4.714892 4.918055 1.099125 1.807810 21 22 21 H 0.000000 22 H 1.818733 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3991575 0.6323225 0.5024692 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2796965654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000236 0.000237 -0.000172 Rot= 1.000000 -0.000013 -0.000003 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215608659340 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.68D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.93D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.85D-06 Max=2.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.13D-07 Max=4.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.35D-07 Max=8.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.18D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=2.19D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037099 -0.000840624 -0.000506228 2 6 -0.000460907 -0.001390804 0.000019158 3 6 -0.000137748 0.000465406 0.000674389 4 6 0.000220375 -0.000374926 -0.000118760 5 1 0.000052897 -0.000030808 -0.000100217 6 1 -0.000088373 -0.000180680 0.000066812 7 1 0.000010043 0.000093859 0.000100275 8 1 0.000058989 -0.000037910 -0.000034123 9 6 0.000401737 -0.000706496 -0.000205927 10 6 -0.000812832 0.000390265 0.000670906 11 8 -0.002057173 0.000057582 0.001088142 12 8 0.002044243 -0.001092224 -0.000544968 13 8 -0.000471888 0.001057516 0.000099154 14 8 -0.000005753 0.000333446 -0.000093643 15 6 0.000874443 0.001053156 -0.000006768 16 1 0.000029871 0.000149962 -0.000008351 17 1 0.000108779 0.000067782 0.000002785 18 1 0.000121868 0.000095635 0.000007147 19 6 0.000040536 0.000713708 -0.000841243 20 1 0.000013376 -0.000003579 -0.000089407 21 1 0.000015333 0.000085305 -0.000094714 22 1 0.000005086 0.000094430 -0.000084418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057173 RMS 0.000574866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 12 Maximum DWI gradient std dev = 0.002939813 at pt 71 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.75436 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355538 1.723830 -0.019821 2 6 0 0.659965 0.699607 -0.825262 3 6 0 -2.060026 1.633920 0.048429 4 6 0 -0.963828 2.372227 -0.170361 5 1 0 0.969994 2.036112 0.829583 6 1 0 0.056887 0.463966 -1.715416 7 1 0 -3.080976 1.998962 -0.053553 8 1 0 -0.991101 3.425060 -0.450853 9 6 0 1.629517 -0.365725 -0.521231 10 6 0 -1.918133 0.222068 0.508994 11 8 0 -1.468110 -0.165715 1.562670 12 8 0 1.434335 -1.544636 -0.729325 13 8 0 -2.349022 -0.647194 -0.462959 14 8 0 2.773041 0.082112 0.093573 15 6 0 3.684173 -0.959843 0.549273 16 1 0 4.593179 -0.398538 0.785824 17 1 0 3.251654 -1.436523 1.434638 18 1 0 3.849043 -1.695396 -0.245885 19 6 0 -2.113244 -2.062853 -0.197349 20 1 0 -2.419848 -2.317259 0.822047 21 1 0 -2.734158 -2.554655 -0.951682 22 1 0 -1.043294 -2.263696 -0.348582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338075 0.000000 3 C 2.418201 3.005766 0.000000 4 C 1.477771 2.421416 1.339634 0.000000 5 H 1.093876 2.149623 3.154835 2.202845 0.000000 6 H 2.133422 1.100728 2.993537 2.659044 3.127687 7 H 3.447675 4.034661 1.089033 2.152971 4.146283 8 H 2.212105 3.208472 2.144776 1.089897 2.722974 9 C 2.498134 1.472208 4.235070 3.787470 2.833459 10 C 2.775701 2.941917 1.491837 2.448552 3.425611 11 O 3.066000 3.313564 2.425279 3.114298 3.365978 12 O 3.514266 2.376021 4.787345 4.626601 3.932882 13 O 3.623917 3.316495 2.355529 3.334858 4.459446 14 O 2.924451 2.385508 5.076286 4.390726 2.758768 15 C 4.313441 3.713348 6.322521 5.764068 4.052294 16 H 4.807401 4.389954 6.995697 6.282655 4.365421 17 H 4.526673 4.048092 6.289924 5.903633 4.198959 18 H 4.893545 4.030129 6.788819 6.301983 4.834223 19 C 4.523866 3.964359 3.705316 4.581683 5.230913 20 H 4.974125 4.615231 4.042249 5.009606 5.517511 21 H 5.359106 4.703857 4.358765 5.293269 6.161882 22 H 4.238535 3.451011 4.047564 4.640028 4.891804 6 7 8 9 10 6 H 0.000000 7 H 3.868356 0.000000 8 H 3.386071 2.561089 0.000000 9 C 2.141875 5.291428 4.608974 0.000000 10 C 2.984497 2.196819 3.469849 3.740680 0.000000 11 O 3.669872 3.146322 4.144331 3.738709 1.209599 12 O 2.627588 5.779427 5.536981 1.212943 3.986693 13 O 2.931164 2.775880 4.292709 3.988909 1.373308 14 O 3.285688 6.161612 5.063641 1.373386 4.711611 15 C 4.507022 7.408452 6.487358 2.391771 5.725764 16 H 5.251482 8.083638 6.879931 3.239253 6.546676 17 H 4.872498 7.356594 6.722428 2.757419 5.507671 18 H 4.604651 7.855599 7.048977 2.601949 6.124282 19 C 3.660438 4.177981 5.607196 4.122305 2.399553 20 H 4.506456 4.453485 6.052753 4.691508 2.607279 21 H 4.181542 4.654282 6.248685 4.900853 3.241861 22 H 3.243266 4.733861 5.689915 3.282686 2.771246 11 12 13 14 15 11 O 0.000000 12 O 3.947005 0.000000 13 O 2.260752 3.897453 0.000000 14 O 4.495222 2.261770 5.203570 0.000000 15 C 5.310709 2.653030 6.125504 1.457222 0.000000 16 H 6.115302 3.686124 7.058005 2.005776 1.094218 17 H 4.889532 2.827910 5.965860 2.081773 1.094607 18 H 5.820903 2.467237 6.289822 2.105362 1.095672 19 C 2.667020 3.624480 1.459531 5.344276 5.948454 20 H 2.466469 4.225923 2.108406 5.766607 6.259078 21 H 3.692137 4.294870 2.006387 6.194702 6.781685 22 H 2.869647 2.607807 2.081126 4.501414 4.985491 16 17 18 19 20 16 H 0.000000 17 H 1.816056 0.000000 18 H 1.816591 1.802233 0.000000 19 C 6.979446 5.642499 5.973796 0.000000 20 H 7.270856 5.772080 6.389537 1.094485 0.000000 21 H 7.833111 6.540236 6.676452 1.093811 1.816937 22 H 6.044462 4.723417 4.926304 1.099091 1.807800 21 22 21 H 0.000000 22 H 1.818628 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4007020 0.6305433 0.5018470 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1797308197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000229 0.000241 -0.000165 Rot= 1.000000 -0.000010 -0.000006 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215834055467 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.63D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.92D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.09D-07 Max=4.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.35D-07 Max=8.37D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.54D-09 Max=2.16D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055881 -0.000809721 -0.000489673 2 6 -0.000467830 -0.001368776 0.000044686 3 6 -0.000107664 0.000448752 0.000647066 4 6 0.000233822 -0.000359203 -0.000098260 5 1 0.000055382 -0.000027694 -0.000101566 6 1 -0.000089914 -0.000178503 0.000071552 7 1 0.000012397 0.000090941 0.000096207 8 1 0.000058437 -0.000035906 -0.000029805 9 6 0.000378767 -0.000696754 -0.000199036 10 6 -0.000777765 0.000374638 0.000640841 11 8 -0.002057521 0.000051660 0.001065507 12 8 0.001996041 -0.001063735 -0.000546048 13 8 -0.000390335 0.001022180 0.000062896 14 8 -0.000034761 0.000329657 -0.000089931 15 6 0.000854059 0.001052674 -0.000025638 16 1 0.000027889 0.000149389 -0.000010700 17 1 0.000108308 0.000067473 0.000001238 18 1 0.000119176 0.000096427 0.000004900 19 6 0.000005664 0.000687455 -0.000792759 20 1 0.000008679 0.000000263 -0.000083740 21 1 0.000009735 0.000083043 -0.000088561 22 1 0.000001551 0.000085742 -0.000079176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057521 RMS 0.000562290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003092535 at pt 71 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.92783 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355918 1.719082 -0.022700 2 6 0 0.657144 0.691427 -0.824927 3 6 0 -2.060658 1.636517 0.052258 4 6 0 -0.962306 2.370162 -0.170916 5 1 0 0.974344 2.034495 0.822788 6 1 0 0.049861 0.451030 -1.710950 7 1 0 -3.080489 2.005487 -0.046815 8 1 0 -0.986891 3.422762 -0.452900 9 6 0 1.631749 -0.369784 -0.522387 10 6 0 -1.922736 0.224309 0.512717 11 8 0 -1.477371 -0.165515 1.567494 12 8 0 1.443220 -1.549495 -0.731816 13 8 0 -2.350623 -0.642647 -0.462777 14 8 0 2.772836 0.083637 0.093185 15 6 0 3.689252 -0.953540 0.549068 16 1 0 4.595553 -0.387642 0.785087 17 1 0 3.259332 -1.431847 1.434815 18 1 0 3.857565 -1.688704 -0.245737 19 6 0 -2.113303 -2.058802 -0.201990 20 1 0 -2.419478 -2.317227 0.816540 21 1 0 -2.733693 -2.548874 -0.957912 22 1 0 -1.043194 -2.257904 -0.354110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338051 0.000000 3 C 2.419147 3.008171 0.000000 4 C 1.477697 2.422498 1.339560 0.000000 5 H 1.093977 2.149282 3.156475 2.202437 0.000000 6 H 2.133498 1.100736 2.994757 2.660687 3.127596 7 H 3.448406 4.037587 1.089041 2.152926 4.147134 8 H 2.211500 3.209586 2.144488 1.089993 2.720497 9 C 2.498158 1.472262 4.241382 3.789453 2.832355 10 C 2.777280 2.943343 1.491769 2.448360 3.430158 11 O 3.072682 3.318762 2.425589 3.117214 3.377209 12 O 3.516912 2.376619 4.800271 4.633020 3.934669 13 O 3.618950 3.310221 2.354555 3.330109 4.458158 14 O 2.920548 2.385056 5.076985 4.387395 2.751862 15 C 4.310561 3.713147 6.325873 5.762149 4.046480 16 H 4.802636 4.389488 6.995670 6.277676 4.356757 17 H 4.525761 4.047976 6.295126 5.903886 4.196579 18 H 4.891245 4.030283 6.794943 6.301678 4.828760 19 C 4.516814 3.953123 3.704429 4.576187 5.228653 20 H 4.969802 4.605650 4.042891 5.006999 5.518654 21 H 5.351240 4.692015 4.357856 5.287163 6.158547 22 H 4.228921 3.436768 4.045600 4.632397 4.886741 6 7 8 9 10 6 H 0.000000 7 H 3.871017 0.000000 8 H 3.389504 2.560610 0.000000 9 C 2.142145 5.298421 4.609285 0.000000 10 C 2.981147 2.196830 3.469628 3.749500 0.000000 11 O 3.668891 3.144715 4.147082 3.751794 1.209490 12 O 2.627214 5.794054 5.541351 1.212898 4.003111 13 O 2.918285 2.778191 4.288054 3.992153 1.373422 14 O 3.287016 6.162347 5.058015 1.373536 4.716375 15 C 4.508399 7.412172 6.482458 2.392092 5.734375 16 H 5.253274 8.083363 6.871352 3.239436 6.552615 17 H 4.872552 7.362324 6.720201 2.758196 5.517875 18 H 4.606943 7.862773 7.045478 2.601988 6.135695 19 C 3.640810 4.180666 5.601723 4.120782 2.399941 20 H 4.488774 4.457373 6.050723 4.690170 2.607387 21 H 4.161089 4.657528 6.242338 4.898489 3.242059 22 H 3.220887 4.735135 5.681804 3.278511 2.772430 11 12 13 14 15 11 O 0.000000 12 O 3.966369 0.000000 13 O 2.261023 3.909987 0.000000 14 O 4.505544 2.261775 5.204461 0.000000 15 C 5.324675 2.653392 6.131930 1.457183 0.000000 16 H 6.127146 3.686204 7.061979 2.005774 1.094225 17 H 4.904850 2.829557 5.974552 2.081668 1.094603 18 H 5.836905 2.466721 6.299439 2.105397 1.095679 19 C 2.668336 3.631661 1.459392 5.343363 5.954438 20 H 2.466041 4.231696 2.108461 5.766066 6.264803 21 H 3.692752 4.300753 2.006390 6.193285 6.787511 22 H 2.873876 2.612807 2.080921 4.499442 4.991307 16 17 18 19 20 16 H 0.000000 17 H 1.816039 0.000000 18 H 1.816587 1.802252 0.000000 19 C 6.983971 5.651319 5.982487 0.000000 20 H 7.275641 5.780574 6.397245 1.094500 0.000000 21 H 7.837527 6.548988 6.685190 1.093834 1.816886 22 H 6.049060 4.732267 4.934894 1.099052 1.807788 21 22 21 H 0.000000 22 H 1.818523 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4021946 0.6288017 0.5012309 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0815276066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000223 0.000244 -0.000159 Rot= 1.000000 -0.000007 -0.000008 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216054566876 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.92D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=4.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.34D-07 Max=8.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.16D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.52D-09 Max=2.13D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072656 -0.000780067 -0.000474619 2 6 -0.000473578 -0.001347135 0.000069687 3 6 -0.000080660 0.000433022 0.000621601 4 6 0.000245304 -0.000344342 -0.000079974 5 1 0.000057499 -0.000024725 -0.000102973 6 1 -0.000091157 -0.000176383 0.000076212 7 1 0.000014482 0.000088167 0.000092451 8 1 0.000057808 -0.000034026 -0.000025902 9 6 0.000358024 -0.000686500 -0.000191886 10 6 -0.000745288 0.000360002 0.000612663 11 8 -0.002056872 0.000046421 0.001042477 12 8 0.001951046 -0.001034900 -0.000546862 13 8 -0.000314498 0.000988882 0.000029778 14 8 -0.000059860 0.000325134 -0.000086053 15 6 0.000834381 0.001049722 -0.000043899 16 1 0.000026072 0.000148473 -0.000012930 17 1 0.000107769 0.000067029 -0.000000291 18 1 0.000116459 0.000096967 0.000002687 19 6 -0.000026693 0.000662069 -0.000746814 20 1 0.000004198 0.000003764 -0.000078402 21 1 0.000004642 0.000080825 -0.000082805 22 1 -0.000001735 0.000077601 -0.000074147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056872 RMS 0.000550581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003277994 at pt 25 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.10129 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356400 1.714417 -0.025549 2 6 0 0.654234 0.683203 -0.824435 3 6 0 -2.061141 1.639079 0.056015 4 6 0 -0.960691 2.368140 -0.171377 5 1 0 0.978964 2.033085 0.815798 6 1 0 0.042564 0.437951 -1.706113 7 1 0 -3.079837 2.011954 -0.040197 8 1 0 -0.982644 3.420533 -0.454715 9 6 0 1.633906 -0.373863 -0.523522 10 6 0 -1.927246 0.226513 0.516344 11 8 0 -1.486819 -0.165336 1.572320 12 8 0 1.452091 -1.554326 -0.734364 13 8 0 -2.351921 -0.638159 -0.462738 14 8 0 2.772519 0.085173 0.092807 15 6 0 3.694320 -0.947129 0.548748 16 1 0 4.597866 -0.376585 0.784178 17 1 0 3.267125 -1.427120 1.434897 18 1 0 3.866072 -1.681844 -0.245746 19 6 0 -2.113555 -2.054818 -0.206452 20 1 0 -2.419403 -2.316934 0.811251 21 1 0 -2.733571 -2.543116 -0.963861 22 1 0 -1.043353 -2.252555 -0.359385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338031 0.000000 3 C 2.420090 3.010342 0.000000 4 C 1.477616 2.423527 1.339488 0.000000 5 H 1.094074 2.148952 3.158283 2.202053 0.000000 6 H 2.133578 1.100748 2.995560 2.662249 3.127512 7 H 3.449126 4.040285 1.089052 2.152872 4.148137 8 H 2.210894 3.210770 2.144197 1.090089 2.717925 9 C 2.498182 1.472309 4.247491 3.791375 2.831276 10 C 2.778947 2.944536 1.491702 2.448214 3.435029 11 O 3.079629 3.323938 2.425890 3.120223 3.389021 12 O 3.519608 2.377230 4.813038 4.639420 3.936542 13 O 3.613966 3.303603 2.353608 3.325394 4.457015 14 O 2.916518 2.384555 5.077426 4.383902 2.744798 15 C 4.307593 3.712914 6.329028 5.760097 4.040563 16 H 4.797706 4.388966 6.995392 6.272493 4.347869 17 H 4.524874 4.047869 6.300264 5.904113 4.194280 18 H 4.888852 4.030413 6.800842 6.301233 4.823169 19 C 4.510049 3.941994 3.703581 4.570873 5.226817 20 H 4.965593 4.596035 4.043362 5.004330 5.520106 21 H 5.343683 4.680363 4.356957 5.281247 6.155624 22 H 4.219909 3.422974 4.043918 4.625257 4.882369 6 7 8 9 10 6 H 0.000000 7 H 3.873261 0.000000 8 H 3.393059 2.560106 0.000000 9 C 2.142413 5.305196 4.609611 0.000000 10 C 2.977276 2.196817 3.469437 3.758135 0.000000 11 O 3.667573 3.143010 4.149882 3.764966 1.209383 12 O 2.626829 5.808493 5.545752 1.212849 4.019400 13 O 2.904746 2.780558 4.283453 3.995042 1.373539 14 O 3.288346 6.162812 5.052292 1.373686 4.720927 15 C 4.509786 7.415675 6.477453 2.392426 5.742863 16 H 5.255073 8.082812 6.862584 3.239621 6.558395 17 H 4.872600 7.367976 6.717955 2.759014 5.528086 18 H 4.609275 7.869691 7.041872 2.602025 6.146961 19 C 3.621012 4.183297 5.596433 4.119418 2.400337 20 H 4.470771 4.460987 6.048593 4.688972 2.607357 21 H 4.140607 4.660657 6.236192 4.896367 3.242224 22 H 3.198705 4.736580 5.674214 3.274774 2.773797 11 12 13 14 15 11 O 0.000000 12 O 3.985885 0.000000 13 O 2.261289 3.922199 0.000000 14 O 4.515936 2.261791 5.204971 0.000000 15 C 5.338829 2.653799 6.138044 1.457136 0.000000 16 H 6.139152 3.686318 7.065604 2.005768 1.094232 17 H 4.920465 2.831293 5.983072 2.081555 1.094599 18 H 5.853085 2.466234 6.308708 2.105427 1.095685 19 C 2.669639 3.639095 1.459254 5.342550 5.960596 20 H 2.465423 4.237802 2.108528 5.765616 6.270795 21 H 3.693297 4.306988 2.006401 6.192050 6.793595 22 H 2.878304 2.618278 2.080698 4.497814 4.997438 16 17 18 19 20 16 H 0.000000 17 H 1.816021 0.000000 18 H 1.816581 1.802271 0.000000 19 C 6.988632 5.660366 5.991376 0.000000 20 H 7.280642 5.789413 6.405292 1.094517 0.000000 21 H 7.842159 6.558036 6.694233 1.093857 1.816833 22 H 6.053954 4.741415 4.943792 1.099009 1.807774 21 22 21 H 0.000000 22 H 1.818420 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4036377 0.6270962 0.5006194 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9850127749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000216 0.000247 -0.000152 Rot= 1.000000 -0.000004 -0.000011 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216270531870 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.91D-05 Max=1.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=4.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.33D-07 Max=8.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.15D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=2.10D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087612 -0.000751686 -0.000460904 2 6 -0.000478109 -0.001325799 0.000094073 3 6 -0.000056435 0.000418132 0.000597800 4 6 0.000255037 -0.000330350 -0.000063742 5 1 0.000059268 -0.000021917 -0.000104408 6 1 -0.000092097 -0.000174289 0.000080763 7 1 0.000016326 0.000085529 0.000088969 8 1 0.000057114 -0.000032271 -0.000022385 9 6 0.000339317 -0.000675817 -0.000184541 10 6 -0.000715252 0.000346280 0.000586272 11 8 -0.002055317 0.000041860 0.001019153 12 8 0.001908852 -0.001005806 -0.000547434 13 8 -0.000244204 0.000957391 -0.000000237 14 8 -0.000081424 0.000319952 -0.000081985 15 6 0.000815461 0.001044610 -0.000061565 16 1 0.000024414 0.000147265 -0.000015046 17 1 0.000107182 0.000066463 -0.000001800 18 1 0.000113738 0.000097284 0.000000514 19 6 -0.000056658 0.000637570 -0.000703344 20 1 -0.000000064 0.000006941 -0.000073394 21 1 0.000000030 0.000078666 -0.000077438 22 1 -0.000004791 0.000069992 -0.000069322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055317 RMS 0.000539640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003483533 at pt 25 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 11.27476 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356977 1.709838 -0.028370 2 6 0 0.651245 0.674942 -0.823785 3 6 0 -2.061487 1.641608 0.059702 4 6 0 -0.958994 2.366160 -0.171751 5 1 0 0.983834 2.031880 0.808613 6 1 0 0.035016 0.424738 -1.700906 7 1 0 -3.079032 2.018361 -0.033696 8 1 0 -0.978367 3.418373 -0.456313 9 6 0 1.635997 -0.377954 -0.524632 10 6 0 -1.931667 0.228681 0.519877 11 8 0 -1.496445 -0.165175 1.577141 12 8 0 1.460949 -1.559119 -0.736965 13 8 0 -2.352927 -0.633729 -0.462835 14 8 0 2.772102 0.086716 0.092441 15 6 0 3.699374 -0.940629 0.548313 16 1 0 4.600121 -0.365398 0.783098 17 1 0 3.275025 -1.422356 1.434881 18 1 0 3.874551 -1.674833 -0.245915 19 6 0 -2.113992 -2.050903 -0.210736 20 1 0 -2.419622 -2.316396 0.806177 21 1 0 -2.733771 -2.537390 -0.969537 22 1 0 -1.043759 -2.247638 -0.364406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338016 0.000000 3 C 2.421029 3.012293 0.000000 4 C 1.477530 2.424507 1.339417 0.000000 5 H 1.094167 2.148632 3.160248 2.201690 0.000000 6 H 2.133663 1.100764 2.995970 2.663736 3.127434 7 H 3.449837 4.042769 1.089066 2.152809 4.149283 8 H 2.210288 3.212022 2.143903 1.090185 2.715260 9 C 2.498208 1.472351 4.253406 3.793239 2.830222 10 C 2.780700 2.945507 1.491635 2.448113 3.440209 11 O 3.086829 3.329086 2.426182 3.123321 3.401392 12 O 3.522349 2.377853 4.825649 4.645794 3.938492 13 O 3.608967 3.296658 2.352687 3.320710 4.456010 14 O 2.912378 2.384012 5.077632 4.380267 2.737602 15 C 4.304551 3.712656 6.331999 5.757928 4.034566 16 H 4.792635 4.388394 6.994884 6.267129 4.338792 17 H 4.524019 4.047771 6.305344 5.904324 4.192077 18 H 4.886374 4.030518 6.806521 6.300657 4.817467 19 C 4.503568 3.930979 3.702773 4.565741 5.225392 20 H 4.961505 4.586404 4.043671 5.001611 5.521867 21 H 5.336428 4.668903 4.356067 5.275519 6.153099 22 H 4.211484 3.409625 4.042508 4.618596 4.878666 6 7 8 9 10 6 H 0.000000 7 H 3.875115 0.000000 8 H 3.396735 2.559578 0.000000 9 C 2.142679 5.311764 4.609952 0.000000 10 C 2.972904 2.196780 3.469274 3.766594 0.000000 11 O 3.665919 3.141211 4.152729 3.778216 1.209276 12 O 2.626434 5.822746 5.550176 1.212798 4.035557 13 O 2.890579 2.782978 4.278901 3.997594 1.373657 14 O 3.289679 6.163029 5.046492 1.373838 4.725283 15 C 4.511178 7.418972 6.472359 2.392768 5.751236 16 H 5.256879 8.082008 6.853655 3.239807 6.564029 17 H 4.872636 7.373554 6.715699 2.759870 5.538303 18 H 4.611640 7.876359 7.038169 2.602057 6.158082 19 C 3.601061 4.185876 5.591327 4.118216 2.400738 20 H 4.452475 4.464339 6.046377 4.687926 2.607199 21 H 4.120108 4.663676 6.230246 4.894484 3.242356 22 H 3.176725 4.738190 5.667134 3.271465 2.775336 11 12 13 14 15 11 O 0.000000 12 O 4.005539 0.000000 13 O 2.261550 3.934100 0.000000 14 O 4.526397 2.261815 5.205122 0.000000 15 C 5.353162 2.654245 6.143855 1.457083 0.000000 16 H 6.151317 3.686457 7.068892 2.005759 1.094240 17 H 4.936362 2.833107 5.991420 2.081436 1.094594 18 H 5.869429 2.465764 6.317629 2.105453 1.095692 19 C 2.670925 3.646775 1.459119 5.341839 5.966916 20 H 2.464628 4.244241 2.108604 5.765272 6.277048 21 H 3.693772 4.313557 2.006419 6.190990 6.799917 22 H 2.882912 2.624199 2.080459 4.496522 5.003862 16 17 18 19 20 16 H 0.000000 17 H 1.816001 0.000000 18 H 1.816574 1.802291 0.000000 19 C 6.993422 5.669624 6.000442 0.000000 20 H 7.285857 5.798584 6.413665 1.094536 0.000000 21 H 7.846990 6.567356 6.703547 1.093880 1.816780 22 H 6.059123 4.750834 4.952970 1.098962 1.807758 21 22 21 H 0.000000 22 H 1.818318 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4050337 0.6254250 0.5000117 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8901039542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000209 0.000249 -0.000146 Rot= 1.000000 -0.000002 -0.000013 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216482249129 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.91D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.77D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.98D-07 Max=4.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.33D-07 Max=8.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=2.07D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100914 -0.000724592 -0.000448368 2 6 -0.000481385 -0.001304688 0.000117755 3 6 -0.000034721 0.000404004 0.000575490 4 6 0.000263206 -0.000317228 -0.000049408 5 1 0.000060707 -0.000019288 -0.000105843 6 1 -0.000092730 -0.000172195 0.000085175 7 1 0.000017955 0.000083018 0.000085727 8 1 0.000056366 -0.000030641 -0.000019227 9 6 0.000322471 -0.000664775 -0.000177055 10 6 -0.000687509 0.000333406 0.000561562 11 8 -0.002052935 0.000037963 0.000995631 12 8 0.001869095 -0.000976532 -0.000547780 13 8 -0.000179238 0.000927496 -0.000027219 14 8 -0.000099787 0.000314179 -0.000077717 15 6 0.000797334 0.001037619 -0.000078641 16 1 0.000022908 0.000145808 -0.000017055 17 1 0.000106563 0.000065790 -0.000003286 18 1 0.000111028 0.000097405 -0.000001621 19 6 -0.000084366 0.000613972 -0.000662267 20 1 -0.000004112 0.000009812 -0.000068712 21 1 -0.000004130 0.000076574 -0.000072447 22 1 -0.000007636 0.000062893 -0.000064693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052935 RMS 0.000529373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003704592 at pt 25 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 11.44822 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357642 1.705345 -0.031166 2 6 0 0.648184 0.666653 -0.822975 3 6 0 -2.061705 1.644101 0.063320 4 6 0 -0.957221 2.364221 -0.172047 5 1 0 0.988935 2.030876 0.801237 6 1 0 0.027239 0.411404 -1.695331 7 1 0 -3.078085 2.024706 -0.027306 8 1 0 -0.974068 3.416279 -0.457712 9 6 0 1.638026 -0.382049 -0.525714 10 6 0 -1.936006 0.230814 0.523318 11 8 0 -1.506239 -0.165031 1.581949 12 8 0 1.469791 -1.563866 -0.739618 13 8 0 -2.353655 -0.629357 -0.463058 14 8 0 2.771594 0.088261 0.092088 15 6 0 3.704413 -0.934056 0.547761 16 1 0 4.602321 -0.354107 0.781850 17 1 0 3.283025 -1.417565 1.434766 18 1 0 3.882991 -1.667687 -0.246248 19 6 0 -2.114607 -2.047061 -0.214846 20 1 0 -2.420132 -2.315629 0.801313 21 1 0 -2.734275 -2.531700 -0.974952 22 1 0 -1.044400 -2.243139 -0.369173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338005 0.000000 3 C 2.421966 3.014038 0.000000 4 C 1.477440 2.425443 1.339349 0.000000 5 H 1.094257 2.148321 3.162361 2.201346 0.000000 6 H 2.133750 1.100785 2.996011 2.665155 3.127363 7 H 3.450540 4.045056 1.089082 2.152739 4.150563 8 H 2.209680 3.213341 2.143605 1.090282 2.712503 9 C 2.498234 1.472388 4.259138 3.795047 2.829192 10 C 2.782537 2.946268 1.491569 2.448055 3.445684 11 O 3.094269 3.334201 2.426466 3.126505 3.414295 12 O 3.525127 2.378487 4.838102 4.652138 3.940511 13 O 3.603955 3.289410 2.351790 3.316055 4.455131 14 O 2.908147 2.383432 5.077623 4.376508 2.730296 15 C 4.301449 3.712373 6.334800 5.755656 4.028509 16 H 4.787446 4.387780 6.994167 6.261608 4.329558 17 H 4.523205 4.047683 6.310373 5.904526 4.189982 18 H 4.883819 4.030599 6.811989 6.299955 4.811668 19 C 4.497366 3.920087 3.702006 4.560787 5.224363 20 H 4.957548 4.576776 4.043830 4.998853 5.523934 21 H 5.329468 4.657638 4.355189 5.269974 6.150955 22 H 4.203629 3.396714 4.041360 4.612399 4.875604 6 7 8 9 10 6 H 0.000000 7 H 3.876608 0.000000 8 H 3.400527 2.559025 0.000000 9 C 2.142943 5.318137 4.610309 0.000000 10 C 2.968054 2.196720 3.469139 3.774887 0.000000 11 O 3.663932 3.139323 4.155623 3.791535 1.209171 12 O 2.626030 5.836815 5.554616 1.212744 4.051584 13 O 2.875819 2.785449 4.274395 3.999825 1.373776 14 O 3.291014 6.163021 5.040631 1.373990 4.729459 15 C 4.512574 7.422078 6.467191 2.393118 5.759500 16 H 5.258688 8.080973 6.844592 3.239993 6.569528 17 H 4.872655 7.379065 6.713445 2.760760 5.548529 18 H 4.614031 7.882784 7.034376 2.602083 6.169057 19 C 3.580976 4.188406 5.586402 4.117178 2.401145 20 H 4.433911 4.467440 6.044089 4.687043 2.606920 21 H 4.099606 4.666592 6.224493 4.892834 3.242458 22 H 3.154949 4.739963 5.660547 3.268573 2.777039 11 12 13 14 15 11 O 0.000000 12 O 4.025316 0.000000 13 O 2.261805 3.945698 0.000000 14 O 4.536926 2.261847 5.204934 0.000000 15 C 5.367666 2.654721 6.149372 1.457024 0.000000 16 H 6.163637 3.686615 7.071857 2.005747 1.094248 17 H 4.952530 2.834990 5.999597 2.081311 1.094590 18 H 5.885922 2.465305 6.326206 2.105475 1.095698 19 C 2.672194 3.654692 1.458985 5.341233 5.973386 20 H 2.463669 4.251014 2.108689 5.765042 6.283556 21 H 3.694176 4.320446 2.006444 6.190102 6.806454 22 H 2.887681 2.630551 2.080205 4.495554 5.010558 16 17 18 19 20 16 H 0.000000 17 H 1.815981 0.000000 18 H 1.816566 1.802311 0.000000 19 C 6.998330 5.679077 6.009667 0.000000 20 H 7.291282 5.808078 6.422349 1.094557 0.000000 21 H 7.852001 6.576924 6.713102 1.093903 1.816725 22 H 6.064550 4.760501 4.962403 1.098911 1.807742 21 22 21 H 0.000000 22 H 1.818217 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063854 0.6237862 0.4994064 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7967110922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000202 0.000250 -0.000140 Rot= 1.000000 0.000001 -0.000016 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216689980241 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.94D-07 Max=4.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.32D-07 Max=8.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.13D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112695 -0.000698798 -0.000436859 2 6 -0.000483372 -0.001283729 0.000140648 3 6 -0.000015283 0.000390570 0.000554510 4 6 0.000269979 -0.000304970 -0.000036817 5 1 0.000061834 -0.000016849 -0.000107246 6 1 -0.000093054 -0.000170075 0.000089416 7 1 0.000019391 0.000080623 0.000082696 8 1 0.000055577 -0.000029131 -0.000016403 9 6 0.000307328 -0.000653437 -0.000169484 10 6 -0.000661912 0.000321309 0.000538432 11 8 -0.002049789 0.000034716 0.000971990 12 8 0.001831447 -0.000947143 -0.000547906 13 8 -0.000119365 0.000899013 -0.000051271 14 8 -0.000115251 0.000307882 -0.000073248 15 6 0.000780026 0.001028993 -0.000095141 16 1 0.000021546 0.000144142 -0.000018958 17 1 0.000105925 0.000065023 -0.000004749 18 1 0.000108344 0.000097352 -0.000003713 19 6 -0.000109960 0.000591273 -0.000623478 20 1 -0.000007953 0.000012396 -0.000064348 21 1 -0.000007867 0.000074557 -0.000067817 22 1 -0.000010285 0.000056283 -0.000060251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049789 RMS 0.000519695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003937096 at pt 25 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 11.62169 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358387 1.700938 -0.033940 2 6 0 0.645061 0.658342 -0.822007 3 6 0 -2.061805 1.646559 0.066871 4 6 0 -0.955380 2.362321 -0.172271 5 1 0 0.994248 2.030068 0.793672 6 1 0 0.019257 0.397961 -1.689392 7 1 0 -3.077005 2.030990 -0.021025 8 1 0 -0.969754 3.414246 -0.458927 9 6 0 1.640000 -0.386144 -0.526765 10 6 0 -1.940266 0.232914 0.526669 11 8 0 -1.516194 -0.164901 1.586738 12 8 0 1.478617 -1.568560 -0.742321 13 8 0 -2.354116 -0.625043 -0.463397 14 8 0 2.771008 0.089804 0.091751 15 6 0 3.709435 -0.927422 0.547093 16 1 0 4.604472 -0.342737 0.780435 17 1 0 3.291118 -1.412759 1.434548 18 1 0 3.891384 -1.660421 -0.246744 19 6 0 -2.115394 -2.043291 -0.218785 20 1 0 -2.420931 -2.314648 0.796654 21 1 0 -2.735063 -2.526050 -0.980118 22 1 0 -1.045266 -2.239044 -0.373685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337998 0.000000 3 C 2.422901 3.015593 0.000000 4 C 1.477345 2.426337 1.339283 0.000000 5 H 1.094343 2.148018 3.164613 2.201019 0.000000 6 H 2.133841 1.100811 2.995709 2.666511 3.127297 7 H 3.451235 4.047161 1.089102 2.152661 4.151967 8 H 2.209072 3.214726 2.143305 1.090378 2.709660 9 C 2.498263 1.472420 4.264697 3.796804 2.828185 10 C 2.784454 2.946835 1.491502 2.448038 3.451438 11 O 3.101936 3.339282 2.426742 3.129772 3.427704 12 O 3.527936 2.379129 4.850399 4.658446 3.942589 13 O 3.598930 3.281881 2.350916 3.311428 4.454366 14 O 2.903840 2.382821 5.077419 4.372643 2.722902 15 C 4.298302 3.712071 6.337445 5.753294 4.022411 16 H 4.782159 4.387130 6.993262 6.255952 4.320196 17 H 4.522440 4.047605 6.315358 5.904730 4.188005 18 H 4.881197 4.030657 6.817252 6.299136 4.805785 19 C 4.491438 3.909324 3.701279 4.556008 5.223715 20 H 4.953728 4.567169 4.043849 4.996067 5.526301 21 H 5.322792 4.646567 4.354323 5.264604 6.149170 22 H 4.196323 3.384235 4.040465 4.606648 4.873156 6 7 8 9 10 6 H 0.000000 7 H 3.877767 0.000000 8 H 3.404433 2.558450 0.000000 9 C 2.143205 5.324326 4.610681 0.000000 10 C 2.962752 2.196638 3.469030 3.783023 0.000000 11 O 3.661619 3.137351 4.158562 3.804918 1.209066 12 O 2.625619 5.850702 5.559063 1.212689 4.067482 13 O 2.860507 2.787969 4.269934 4.001756 1.373897 14 O 3.292349 6.162806 5.034725 1.374143 4.733470 15 C 4.513969 7.425007 6.461963 2.393474 5.767662 16 H 5.260501 8.079728 6.835417 3.240178 6.574904 17 H 4.872655 7.384516 6.711203 2.761680 5.558764 18 H 4.616442 7.888974 7.030500 2.602100 6.179889 19 C 3.560777 4.190892 5.581655 4.116305 2.401558 20 H 4.415109 4.470302 6.041740 4.686333 2.606530 21 H 4.079116 4.669411 6.218929 4.891410 3.242528 22 H 3.133383 4.741891 5.654437 3.266086 2.778892 11 12 13 14 15 11 O 0.000000 12 O 4.045203 0.000000 13 O 2.262056 3.957003 0.000000 14 O 4.547523 2.261884 5.204430 0.000000 15 C 5.382333 2.655220 6.154607 1.456959 0.000000 16 H 6.176107 3.686787 7.074515 2.005733 1.094256 17 H 4.968959 2.836933 6.007608 2.081180 1.094585 18 H 5.902554 2.464849 6.334447 2.105495 1.095705 19 C 2.673444 3.662837 1.458853 5.340735 5.979997 20 H 2.462558 4.258118 2.108781 5.764937 6.290315 21 H 3.694511 4.327636 2.006477 6.189379 6.813189 22 H 2.892594 2.637314 2.079938 4.494898 5.017506 16 17 18 19 20 16 H 0.000000 17 H 1.815960 0.000000 18 H 1.816558 1.802332 0.000000 19 C 7.003351 5.688712 6.019033 0.000000 20 H 7.296915 5.817887 6.431331 1.094579 0.000000 21 H 7.857173 6.586720 6.722868 1.093926 1.816670 22 H 6.070215 4.770395 4.972065 1.098858 1.807723 21 22 21 H 0.000000 22 H 1.818117 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4076958 0.6221778 0.4988026 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7047363431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000196 0.000251 -0.000135 Rot= 1.000000 0.000003 -0.000018 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216893952168 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.73D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.91D-07 Max=4.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.31D-07 Max=8.57D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.12D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123078 -0.000674310 -0.000426226 2 6 -0.000484046 -0.001262839 0.000162660 3 6 0.000002090 0.000377761 0.000534722 4 6 0.000275498 -0.000293566 -0.000025826 5 1 0.000062665 -0.000014614 -0.000108587 6 1 -0.000093067 -0.000167906 0.000093453 7 1 0.000020654 0.000078338 0.000079847 8 1 0.000054755 -0.000027740 -0.000013890 9 6 0.000293751 -0.000641848 -0.000161878 10 6 -0.000638319 0.000309930 0.000516780 11 8 -0.002045935 0.000032104 0.000948299 12 8 0.001795614 -0.000917700 -0.000547813 13 8 -0.000064337 0.000871778 -0.000072511 14 8 -0.000128081 0.000301116 -0.000068584 15 6 0.000763543 0.001018949 -0.000111069 16 1 0.000020319 0.000142300 -0.000020762 17 1 0.000105278 0.000064172 -0.000006187 18 1 0.000105697 0.000097145 -0.000005762 19 6 -0.000133596 0.000569462 -0.000586865 20 1 -0.000011595 0.000014715 -0.000060291 21 1 -0.000011212 0.000072618 -0.000063528 22 1 -0.000012756 0.000050135 -0.000055984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045935 RMS 0.000510526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004177397 at pt 25 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 11.79516 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359207 1.696615 -0.036693 2 6 0 0.641885 0.650016 -0.820881 3 6 0 -2.061794 1.648982 0.070356 4 6 0 -0.953478 2.360457 -0.172431 5 1 0 0.999750 2.029446 0.785924 6 1 0 0.011095 0.384422 -1.683096 7 1 0 -3.075802 2.037211 -0.014848 8 1 0 -0.965430 3.412272 -0.459973 9 6 0 1.641924 -0.390233 -0.527784 10 6 0 -1.944455 0.234981 0.529934 11 8 0 -1.526303 -0.164783 1.591503 12 8 0 1.487427 -1.573193 -0.745072 13 8 0 -2.354325 -0.620787 -0.463844 14 8 0 2.770353 0.091341 0.091432 15 6 0 3.714442 -0.920743 0.546309 16 1 0 4.606576 -0.331310 0.778856 17 1 0 3.299299 -1.407947 1.434226 18 1 0 3.899723 -1.653047 -0.247408 19 6 0 -2.116345 -2.039596 -0.222556 20 1 0 -2.422014 -2.313468 0.792193 21 1 0 -2.736115 -2.520442 -0.985049 22 1 0 -1.046343 -2.235339 -0.377943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337994 0.000000 3 C 2.423835 3.016972 0.000000 4 C 1.477246 2.427196 1.339218 0.000000 5 H 1.094426 2.147723 3.166993 2.200708 0.000000 6 H 2.133935 1.100842 2.995092 2.667813 3.127236 7 H 3.451923 4.049099 1.089125 2.152575 4.153483 8 H 2.208463 3.216174 2.143000 1.090476 2.706733 9 C 2.498293 1.472448 4.270094 3.798511 2.827201 10 C 2.786449 2.947221 1.491436 2.448061 3.457453 11 O 3.109819 3.344328 2.427011 3.133118 3.441590 12 O 3.530768 2.379779 4.862541 4.664712 3.944716 13 O 3.593893 3.274094 2.350063 3.306828 4.453703 14 O 2.899473 2.382185 5.077040 4.368687 2.715438 15 C 4.295119 3.711751 6.339946 5.750855 4.016289 16 H 4.776792 4.386449 6.992188 6.250181 4.310732 17 H 4.521731 4.047539 6.320307 5.904942 4.186155 18 H 4.878513 4.030693 6.822321 6.298207 4.799831 19 C 4.485775 3.898698 3.700592 4.551400 5.223426 20 H 4.950052 4.557601 4.043738 4.993263 5.528961 21 H 5.316387 4.635692 4.353469 5.259403 6.147724 22 H 4.189545 3.372179 4.039810 4.601326 4.871291 6 7 8 9 10 6 H 0.000000 7 H 3.878621 0.000000 8 H 3.408447 2.557850 0.000000 9 C 2.143465 5.330341 4.611067 0.000000 10 C 2.957027 2.196535 3.468945 3.791013 0.000000 11 O 3.658991 3.135297 4.161545 3.818359 1.208962 12 O 2.625205 5.864410 5.563510 1.212632 4.083252 13 O 2.844685 2.790534 4.265514 4.003405 1.374019 14 O 3.293683 6.162405 5.028788 1.374297 4.737333 15 C 4.515360 7.427772 6.456688 2.393834 5.775732 16 H 5.262312 8.078292 6.826153 3.240362 6.580172 17 H 4.872635 7.389915 6.708980 2.762628 5.569014 18 H 4.618865 7.894938 7.026547 2.602108 6.190584 19 C 3.540486 4.193335 5.577081 4.115598 2.401976 20 H 4.396099 4.472936 6.039342 4.685805 2.606038 21 H 4.058653 4.672139 6.213543 4.890205 3.242569 22 H 3.112033 4.743967 5.648786 3.263993 2.780886 11 12 13 14 15 11 O 0.000000 12 O 4.065190 0.000000 13 O 2.262302 3.968025 0.000000 14 O 4.558186 2.261926 5.203631 0.000000 15 C 5.397158 2.655739 6.159571 1.456891 0.000000 16 H 6.188726 3.686967 7.076881 2.005718 1.094264 17 H 4.985642 2.838931 6.015460 2.081044 1.094581 18 H 5.919314 2.464391 6.342360 2.105512 1.095712 19 C 2.674674 3.671203 1.458723 5.340346 5.986741 20 H 2.461309 4.265551 2.108881 5.764967 6.297320 21 H 3.694779 4.335110 2.006516 6.188813 6.820101 22 H 2.897634 2.644469 2.079657 4.494544 5.024687 16 17 18 19 20 16 H 0.000000 17 H 1.815938 0.000000 18 H 1.816549 1.802353 0.000000 19 C 7.008477 5.698519 6.028526 0.000000 20 H 7.302754 5.828002 6.440597 1.094603 0.000000 21 H 7.862492 6.596724 6.732818 1.093948 1.816614 22 H 6.076102 4.780496 4.981935 1.098801 1.807704 21 22 21 H 0.000000 22 H 1.818018 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4089681 0.6205977 0.4981991 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6140738622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000189 0.000251 -0.000130 Rot= 1.000000 0.000006 -0.000021 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217094359661 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.89D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.87D-07 Max=4.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.31D-07 Max=8.82D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.11D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132163 -0.000651126 -0.000416325 2 6 -0.000483374 -0.001241941 0.000183703 3 6 0.000017588 0.000365517 0.000515999 4 6 0.000279890 -0.000282999 -0.000016299 5 1 0.000063213 -0.000012592 -0.000109834 6 1 -0.000092771 -0.000165667 0.000097254 7 1 0.000021760 0.000076153 0.000077159 8 1 0.000053908 -0.000026463 -0.000011662 9 6 0.000281619 -0.000630046 -0.000154283 10 6 -0.000616594 0.000299210 0.000496504 11 8 -0.002041418 0.000030107 0.000924619 12 8 0.001761331 -0.000888247 -0.000547495 13 8 -0.000013899 0.000845639 -0.000091070 14 8 -0.000138508 0.000293935 -0.000063737 15 6 0.000747882 0.001007674 -0.000126431 16 1 0.000019218 0.000140309 -0.000022470 17 1 0.000104631 0.000063248 -0.000007599 18 1 0.000103094 0.000096803 -0.000007765 19 6 -0.000155427 0.000548520 -0.000552298 20 1 -0.000015049 0.000016787 -0.000056524 21 1 -0.000014194 0.000070758 -0.000059563 22 1 -0.000015063 0.000044422 -0.000051882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041418 RMS 0.000501795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004422062 at pt 25 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 11.96863 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360095 1.692375 -0.039426 2 6 0 0.638666 0.641684 -0.819599 3 6 0 -2.061682 1.651371 0.073777 4 6 0 -0.951522 2.358628 -0.172535 5 1 0 1.005423 2.029000 0.777998 6 1 0 0.002778 0.370801 -1.676453 7 1 0 -3.074486 2.043370 -0.008772 8 1 0 -0.961103 3.410352 -0.460867 9 6 0 1.643806 -0.394312 -0.528768 10 6 0 -1.948577 0.237017 0.533117 11 8 0 -1.536559 -0.164674 1.596238 12 8 0 1.496219 -1.577759 -0.747869 13 8 0 -2.354294 -0.616590 -0.464388 14 8 0 2.769638 0.092868 0.091131 15 6 0 3.719433 -0.914028 0.545409 16 1 0 4.608640 -0.319845 0.777117 17 1 0 3.307567 -1.403139 1.433798 18 1 0 3.908003 -1.645578 -0.248239 19 6 0 -2.117454 -2.035975 -0.226164 20 1 0 -2.423379 -2.312104 0.787923 21 1 0 -2.737413 -2.514878 -0.989757 22 1 0 -1.047624 -2.232008 -0.381949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337993 0.000000 3 C 2.424768 3.018190 0.000000 4 C 1.477142 2.428021 1.339155 0.000000 5 H 1.094507 2.147434 3.169489 2.200409 0.000000 6 H 2.134032 1.100877 2.994188 2.669066 3.127179 7 H 3.452605 4.050884 1.089151 2.152483 4.155102 8 H 2.207854 3.217681 2.142693 1.090573 2.703727 9 C 2.498325 1.472472 4.275338 3.800171 2.826236 10 C 2.788519 2.947444 1.491369 2.448121 3.463710 11 O 3.117904 3.349342 2.427274 3.136540 3.455922 12 O 3.533617 2.380435 4.874530 4.670930 3.946880 13 O 3.588847 3.266074 2.349231 3.302252 4.453130 14 O 2.895059 2.381527 5.076503 4.364655 2.707923 15 C 4.291913 3.711416 6.342317 5.748351 4.010157 16 H 4.771363 4.385742 6.990963 6.244313 4.301191 17 H 4.521082 4.047485 6.325228 5.905170 4.184437 18 H 4.875775 4.030705 6.827203 6.297172 4.793814 19 C 4.480370 3.888216 3.699945 4.546956 5.223478 20 H 4.946523 4.548089 4.043509 4.990449 5.531905 21 H 5.310242 4.625013 4.352625 5.254362 6.146593 22 H 4.183274 3.360538 4.039385 4.596414 4.869976 6 7 8 9 10 6 H 0.000000 7 H 3.879201 0.000000 8 H 3.412563 2.557228 0.000000 9 C 2.143724 5.336193 4.611466 0.000000 10 C 2.950912 2.196411 3.468885 3.798867 0.000000 11 O 3.656064 3.133167 4.164570 3.831854 1.208860 12 O 2.624790 5.877940 5.567948 1.212574 4.098897 13 O 2.828397 2.793143 4.261133 4.004792 1.374142 14 O 3.295014 6.161836 5.022830 1.374452 4.741064 15 C 4.516744 7.430387 6.451377 2.394199 5.783718 16 H 5.264120 8.076684 6.816817 3.240543 6.585342 17 H 4.872592 7.395271 6.706786 2.763603 5.579282 18 H 4.621295 7.900686 7.022523 2.602106 6.201147 19 C 3.520127 4.195739 5.572675 4.115058 2.402399 20 H 4.376913 4.475357 6.036906 4.685467 2.605453 21 H 4.038235 4.674781 6.208329 4.889212 3.242581 22 H 3.090906 4.746186 5.643575 3.262281 2.783011 11 12 13 14 15 11 O 0.000000 12 O 4.085265 0.000000 13 O 2.262542 3.978777 0.000000 14 O 4.568918 2.261971 5.202559 0.000000 15 C 5.412137 2.656272 6.164277 1.456818 0.000000 16 H 6.201493 3.687152 7.078972 2.005701 1.094273 17 H 5.002573 2.840976 6.023159 2.080903 1.094577 18 H 5.936197 2.463926 6.349954 2.105527 1.095719 19 C 2.675884 3.679779 1.458595 5.340068 5.993608 20 H 2.459934 4.273309 2.108987 5.765140 6.304567 21 H 3.694980 4.342850 2.006562 6.188398 6.827174 22 H 2.902783 2.651995 2.079365 4.494479 5.032086 16 17 18 19 20 16 H 0.000000 17 H 1.815915 0.000000 18 H 1.816539 1.802374 0.000000 19 C 7.013702 5.708486 6.038132 0.000000 20 H 7.308797 5.838417 6.450139 1.094628 0.000000 21 H 7.867942 6.606918 6.742929 1.093971 1.816558 22 H 6.082197 4.790788 4.991996 1.098743 1.807684 21 22 21 H 0.000000 22 H 1.817920 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4102057 0.6190436 0.4975950 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5246092592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000183 0.000251 -0.000125 Rot= 1.000000 0.000008 -0.000023 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217291367674 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.89D-05 Max=1.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.69D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.84D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.30D-07 Max=9.07D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.10D-08 Max=1.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140041 -0.000629241 -0.000407017 2 6 -0.000481331 -0.001220957 0.000203682 3 6 0.000031375 0.000353782 0.000498225 4 6 0.000283266 -0.000273249 -0.000008108 5 1 0.000063492 -0.000010791 -0.000110952 6 1 -0.000092164 -0.000163336 0.000100782 7 1 0.000022727 0.000074061 0.000074611 8 1 0.000053042 -0.000025298 -0.000009699 9 6 0.000270817 -0.000618058 -0.000146743 10 6 -0.000596608 0.000289091 0.000477511 11 8 -0.002036277 0.000028705 0.000900996 12 8 0.001728361 -0.000858824 -0.000546943 13 8 0.000032194 0.000820462 -0.000107084 14 8 -0.000146735 0.000286390 -0.000058726 15 6 0.000733032 0.000995326 -0.000141233 16 1 0.000018236 0.000138192 -0.000024084 17 1 0.000103987 0.000062260 -0.000008985 18 1 0.000100543 0.000096342 -0.000009719 19 6 -0.000175609 0.000528416 -0.000519645 20 1 -0.000018325 0.000018631 -0.000053032 21 1 -0.000016843 0.000068977 -0.000055900 22 1 -0.000017220 0.000039118 -0.000047936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036277 RMS 0.000493435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004667634 at pt 25 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 12.14210 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361045 1.688214 -0.042141 2 6 0 0.635414 0.633351 -0.818166 3 6 0 -2.061476 1.653724 0.077136 4 6 0 -0.949516 2.356830 -0.172588 5 1 0 1.011246 2.028717 0.769903 6 1 0 -0.005666 0.357114 -1.669474 7 1 0 -3.073063 2.049467 -0.002795 8 1 0 -0.956774 3.408481 -0.461622 9 6 0 1.645650 -0.398375 -0.529716 10 6 0 -1.952640 0.239024 0.536219 11 8 0 -1.546958 -0.164572 1.600940 12 8 0 1.504994 -1.582253 -0.750710 13 8 0 -2.354037 -0.612450 -0.465020 14 8 0 2.768874 0.094383 0.090852 15 6 0 3.724410 -0.907289 0.544393 16 1 0 4.610668 -0.308359 0.775219 17 1 0 3.315918 -1.398342 1.433264 18 1 0 3.916221 -1.638024 -0.249239 19 6 0 -2.118715 -2.032427 -0.229614 20 1 0 -2.425021 -2.310571 0.783836 21 1 0 -2.738939 -2.509358 -0.994258 22 1 0 -1.049098 -2.229034 -0.385705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337995 0.000000 3 C 2.425700 3.019262 0.000000 4 C 1.477036 2.428818 1.339094 0.000000 5 H 1.094586 2.147151 3.172091 2.200122 0.000000 6 H 2.134131 1.100916 2.993025 2.670278 3.127127 7 H 3.453281 4.052533 1.089179 2.152383 4.156811 8 H 2.207245 3.219245 2.142381 1.090671 2.700649 9 C 2.498358 1.472494 4.280439 3.801787 2.825288 10 C 2.790662 2.947520 1.491302 2.448217 3.470192 11 O 3.126181 3.354326 2.427531 3.140033 3.470670 12 O 3.536473 2.381096 4.886367 4.677095 3.949070 13 O 3.583791 3.257845 2.348419 3.297699 4.452632 14 O 2.890610 2.380850 5.075826 4.360561 2.700373 15 C 4.288692 3.711069 6.344571 5.745791 4.004028 16 H 4.765886 4.385012 6.989605 6.238366 4.291595 17 H 4.520500 4.047445 6.330130 5.905422 4.182857 18 H 4.872989 4.030696 6.831909 6.296040 4.787746 19 C 4.475213 3.877885 3.699336 4.542671 5.223848 20 H 4.943146 4.538651 4.043171 4.987634 5.535120 21 H 5.304342 4.614530 4.351792 5.249472 6.145753 22 H 4.177484 3.349306 4.039176 4.591893 4.869178 6 7 8 9 10 6 H 0.000000 7 H 3.879536 0.000000 8 H 3.416775 2.556584 0.000000 9 C 2.143982 5.341894 4.611876 0.000000 10 C 2.944441 2.196268 3.468847 3.806598 0.000000 11 O 3.652855 3.130964 4.167636 3.845401 1.208758 12 O 2.624380 5.891297 5.572369 1.212514 4.114422 13 O 2.811692 2.795792 4.256788 4.005935 1.374266 14 O 3.296339 6.161116 5.016865 1.374607 4.744677 15 C 4.518118 7.432864 6.446039 2.394566 5.791631 16 H 5.265920 8.074922 6.807429 3.240723 6.590429 17 H 4.872528 7.400590 6.704628 2.764601 5.589575 18 H 4.623726 7.906226 7.018433 2.602093 6.211584 19 C 3.499726 4.198106 5.568431 4.114685 2.402826 20 H 4.357586 4.477576 6.034441 4.685326 2.604783 21 H 4.017880 4.677342 6.203276 4.888422 3.242565 22 H 3.070012 4.748540 5.638782 3.260938 2.785255 11 12 13 14 15 11 O 0.000000 12 O 4.105422 0.000000 13 O 2.262777 3.989268 0.000000 14 O 4.579720 2.262018 5.201233 0.000000 15 C 5.427268 2.656816 6.168741 1.456741 0.000000 16 H 6.214406 3.687339 7.080804 2.005683 1.094281 17 H 5.019748 2.843063 6.030713 2.080758 1.094573 18 H 5.953196 2.463452 6.357240 2.105540 1.095727 19 C 2.677072 3.688559 1.458468 5.339901 6.000594 20 H 2.458448 4.281390 2.109098 5.765464 6.312055 21 H 3.695117 4.350840 2.006615 6.188128 6.834394 22 H 2.908028 2.659876 2.079063 4.494694 5.039689 16 17 18 19 20 16 H 0.000000 17 H 1.815892 0.000000 18 H 1.816529 1.802395 0.000000 19 C 7.019024 5.718607 6.047842 0.000000 20 H 7.315043 5.849128 6.459947 1.094654 0.000000 21 H 7.873510 6.617289 6.753179 1.093993 1.816501 22 H 6.088487 4.801256 5.002230 1.098681 1.807662 21 22 21 H 0.000000 22 H 1.817823 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4114119 0.6175132 0.4969890 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4362186859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000177 0.000250 -0.000121 Rot= 1.000000 0.000010 -0.000025 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217485113427 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.34D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.89D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.80D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.30D-07 Max=9.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.09D-08 Max=1.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146789 -0.000608640 -0.000398164 2 6 -0.000477887 -0.001199804 0.000222500 3 6 0.000043601 0.000342501 0.000481298 4 6 0.000285721 -0.000264299 -0.000001135 5 1 0.000063514 -0.000009218 -0.000111910 6 1 -0.000091249 -0.000160896 0.000104003 7 1 0.000023566 0.000072054 0.000072183 8 1 0.000052164 -0.000024240 -0.000007978 9 6 0.000261258 -0.000605903 -0.000139301 10 6 -0.000578239 0.000279522 0.000459708 11 8 -0.002030544 0.000027875 0.000877473 12 8 0.001696491 -0.000829459 -0.000546143 13 8 0.000074176 0.000796124 -0.000120690 14 8 -0.000152934 0.000278527 -0.000053573 15 6 0.000718973 0.000982043 -0.000155478 16 1 0.000017364 0.000135970 -0.000025606 17 1 0.000103349 0.000061216 -0.000010345 18 1 0.000098048 0.000095774 -0.000011623 19 6 -0.000194295 0.000509118 -0.000488771 20 1 -0.000021437 0.000020266 -0.000049797 21 1 -0.000019187 0.000067274 -0.000052521 22 1 -0.000019241 0.000034195 -0.000044132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030544 RMS 0.000485386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004911024 at pt 25 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 12.31557 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362051 1.684129 -0.044839 2 6 0 0.632140 0.625023 -0.816584 3 6 0 -2.061184 1.656043 0.080434 4 6 0 -0.947468 2.355060 -0.172598 5 1 0 1.017198 2.028583 0.761647 6 1 0 -0.014210 0.343378 -1.662173 7 1 0 -3.071544 2.055504 0.003085 8 1 0 -0.952449 3.406655 -0.462255 9 6 0 1.647464 -0.402419 -0.530627 10 6 0 -1.956648 0.241002 0.539246 11 8 0 -1.557496 -0.164474 1.605605 12 8 0 1.513751 -1.586669 -0.753593 13 8 0 -2.353568 -0.608368 -0.465729 14 8 0 2.768068 0.095881 0.090595 15 6 0 3.729375 -0.900534 0.543264 16 1 0 4.612664 -0.296867 0.773165 17 1 0 3.324351 -1.393564 1.432622 18 1 0 3.924373 -1.630393 -0.250408 19 6 0 -2.120122 -2.028953 -0.232910 20 1 0 -2.426938 -2.308882 0.779923 21 1 0 -2.740676 -2.503882 -0.998563 22 1 0 -1.050756 -2.226403 -0.389212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338000 0.000000 3 C 2.426633 3.020204 0.000000 4 C 1.476925 2.429589 1.339034 0.000000 5 H 1.094663 2.146873 3.174786 2.199843 0.000000 6 H 2.134234 1.100960 2.991634 2.671454 3.127079 7 H 3.453952 4.054060 1.089210 2.152277 4.158599 8 H 2.206636 3.220861 2.142066 1.090770 2.697504 9 C 2.498391 1.472512 4.285408 3.803359 2.824354 10 C 2.792872 2.947469 1.491234 2.448348 3.476877 11 O 3.134638 3.359287 2.427783 3.143595 3.485801 12 O 3.539331 2.381762 4.898055 4.683202 3.951274 13 O 3.578726 3.249431 2.347625 3.293167 4.452194 14 O 2.886138 2.380159 5.075025 4.356416 2.692804 15 C 4.285466 3.710711 6.346720 5.743187 3.997915 16 H 4.760377 4.384263 6.988131 6.232355 4.281966 17 H 4.519989 4.047422 6.335021 5.905704 4.181417 18 H 4.870159 4.030665 6.836447 6.294817 4.781634 19 C 4.470294 3.867714 3.698764 4.538538 5.224512 20 H 4.939922 4.529304 4.042734 4.984826 5.538593 21 H 5.298673 4.604243 4.350968 5.244724 6.145177 22 H 4.172154 3.338475 4.039173 4.587743 4.868862 6 7 8 9 10 6 H 0.000000 7 H 3.879659 0.000000 8 H 3.421076 2.555917 0.000000 9 C 2.144241 5.347454 4.612295 0.000000 10 C 2.937651 2.196105 3.468830 3.814216 0.000000 11 O 3.649386 3.128692 4.170742 3.858998 1.208658 12 O 2.623978 5.904482 5.576765 1.212453 4.129829 13 O 2.794619 2.798480 4.252477 4.006855 1.374391 14 O 3.297654 6.160263 5.010899 1.374763 4.748189 15 C 4.519479 7.435216 6.440684 2.394935 5.799481 16 H 5.267708 8.073024 6.798001 3.240899 6.595445 17 H 4.872444 7.405883 6.702512 2.765622 5.599900 18 H 4.626152 7.911570 7.014280 2.602068 6.221903 19 C 3.479312 4.200439 5.564341 4.114481 2.403257 20 H 4.338154 4.479605 6.031956 4.685392 2.604037 21 H 3.997610 4.679827 6.198374 4.887830 3.242521 22 H 3.049366 4.751022 5.634389 3.259955 2.787609 11 12 13 14 15 11 O 0.000000 12 O 4.125653 0.000000 13 O 2.263007 3.999512 0.000000 14 O 4.590593 2.262066 5.199675 0.000000 15 C 5.442550 2.657369 6.172975 1.456661 0.000000 16 H 6.227468 3.687526 7.082393 2.005664 1.094289 17 H 5.037163 2.845189 6.038132 2.080609 1.094569 18 H 5.970309 2.462967 6.364231 2.105551 1.095734 19 C 2.678240 3.697534 1.458342 5.339849 6.007694 20 H 2.456862 4.289789 2.109214 5.765948 6.319782 21 H 3.695191 4.359063 2.006673 6.187996 6.841747 22 H 2.913354 2.668094 2.078752 4.495179 5.047483 16 17 18 19 20 16 H 0.000000 17 H 1.815868 0.000000 18 H 1.816518 1.802417 0.000000 19 C 7.024438 5.728875 6.057646 0.000000 20 H 7.321492 5.860132 6.470014 1.094682 0.000000 21 H 7.879184 6.627821 6.763548 1.094015 1.816444 22 H 6.094961 4.811887 5.012624 1.098618 1.807639 21 22 21 H 0.000000 22 H 1.817727 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4125902 0.6160041 0.4963803 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3487680213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000171 0.000249 -0.000117 Rot= 1.000000 0.000012 -0.000027 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217675708520 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.31D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.88D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.65D-06 Max=2.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.77D-07 Max=4.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.29D-07 Max=9.58D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.08D-08 Max=1.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152475 -0.000589302 -0.000389626 2 6 -0.000473010 -0.001178408 0.000240052 3 6 0.000054399 0.000331631 0.000465115 4 6 0.000287342 -0.000256126 0.000004738 5 1 0.000063292 -0.000007874 -0.000112675 6 1 -0.000090029 -0.000158330 0.000106882 7 1 0.000024289 0.000070123 0.000069857 8 1 0.000051279 -0.000023286 -0.000006483 9 6 0.000252859 -0.000593560 -0.000131998 10 6 -0.000561365 0.000270442 0.000443025 11 8 -0.002024249 0.000027603 0.000854068 12 8 0.001665527 -0.000800191 -0.000545079 13 8 0.000112259 0.000772512 -0.000132027 14 8 -0.000157252 0.000270384 -0.000048301 15 6 0.000705676 0.000967942 -0.000169163 16 1 0.000016595 0.000133655 -0.000027038 17 1 0.000102721 0.000060121 -0.000011676 18 1 0.000095612 0.000095111 -0.000013474 19 6 -0.000211630 0.000490573 -0.000459535 20 1 -0.000024397 0.000021709 -0.000046801 21 1 -0.000021255 0.000065644 -0.000049402 22 1 -0.000021139 0.000029629 -0.000040461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024249 RMS 0.000477592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005149849 at pt 25 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 12.48904 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363106 1.680114 -0.047519 2 6 0 0.628853 0.616709 -0.814859 3 6 0 -2.060813 1.658327 0.083673 4 6 0 -0.945380 2.353314 -0.172569 5 1 0 1.023258 2.028581 0.753244 6 1 0 -0.022824 0.329608 -1.654566 7 1 0 -3.069933 2.061481 0.008871 8 1 0 -0.948128 3.404868 -0.462778 9 6 0 1.649252 -0.406440 -0.531500 10 6 0 -1.960610 0.242953 0.542201 11 8 0 -1.568168 -0.164377 1.610231 12 8 0 1.522489 -1.591004 -0.756518 13 8 0 -2.352900 -0.604344 -0.466508 14 8 0 2.767230 0.097361 0.090361 15 6 0 3.734330 -0.893772 0.542020 16 1 0 4.614635 -0.285383 0.770959 17 1 0 3.332866 -1.388811 1.431871 18 1 0 3.932458 -1.622695 -0.251747 19 6 0 -2.121671 -2.025551 -0.236057 20 1 0 -2.429127 -2.307050 0.776178 21 1 0 -2.742608 -2.498450 -1.002687 22 1 0 -1.052591 -2.224098 -0.392471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338007 0.000000 3 C 2.427565 3.021031 0.000000 4 C 1.476812 2.430338 1.338976 0.000000 5 H 1.094738 2.146599 3.177563 2.199572 0.000000 6 H 2.134340 1.101008 2.990045 2.672604 3.127035 7 H 3.454617 4.055480 1.089244 2.152165 4.160455 8 H 2.206027 3.222525 2.141747 1.090869 2.694297 9 C 2.498422 1.472528 4.290254 3.804890 2.823432 10 C 2.795149 2.947308 1.491165 2.448512 3.483744 11 O 3.143263 3.364232 2.428029 3.147222 3.501283 12 O 3.542183 2.382432 4.909595 4.689245 3.953481 13 O 3.573652 3.240859 2.346848 3.288656 4.451801 14 O 2.881654 2.379454 5.074117 4.352233 2.685231 15 C 4.282241 3.710345 6.348777 5.740548 3.991826 16 H 4.754848 4.383497 6.986557 6.226294 4.272322 17 H 4.519553 4.047417 6.339910 5.906024 4.180119 18 H 4.867292 4.030612 6.840827 6.293507 4.775487 19 C 4.465604 3.857710 3.698228 4.534551 5.225446 20 H 4.936853 4.520067 4.042207 4.982030 5.542309 21 H 5.293222 4.594153 4.350151 5.240108 6.144839 22 H 4.167261 3.328040 4.039363 4.583946 4.868994 6 7 8 9 10 6 H 0.000000 7 H 3.879598 0.000000 8 H 3.425459 2.555229 0.000000 9 C 2.144500 5.352882 4.612719 0.000000 10 C 2.930582 2.195925 3.468834 3.821734 0.000000 11 O 3.645684 3.126355 4.173886 3.872648 1.208559 12 O 2.623592 5.917500 5.581126 1.212392 4.145123 13 O 2.777230 2.801205 4.248197 4.007569 1.374517 14 O 3.298956 6.159293 5.004943 1.374919 4.751613 15 C 4.520824 7.437457 6.435320 2.395306 5.807278 16 H 5.269479 8.071006 6.788549 3.241073 6.600402 17 H 4.872341 7.411159 6.700445 2.766665 5.610263 18 H 4.628568 7.916727 7.010068 2.602032 6.232114 19 C 3.458917 4.202740 5.560401 4.114446 2.403692 20 H 4.318655 4.481458 6.029459 4.685671 2.603223 21 H 3.977447 4.682239 6.193611 4.887428 3.242451 22 H 3.028980 4.753624 5.630375 3.259320 2.790063 11 12 13 14 15 11 O 0.000000 12 O 4.145953 0.000000 13 O 2.263232 4.009519 0.000000 14 O 4.601542 2.262115 5.197906 0.000000 15 C 5.457983 2.657927 6.176995 1.456579 0.000000 16 H 6.240679 3.687710 7.083756 2.005645 1.094298 17 H 5.054818 2.847348 6.045425 2.080456 1.094565 18 H 5.987533 2.462469 6.370941 2.105561 1.095742 19 C 2.679387 3.706698 1.458219 5.339912 6.014905 20 H 2.455187 4.298504 2.109333 5.766599 6.327747 21 H 3.695205 4.367505 2.006738 6.187997 6.849221 22 H 2.918748 2.676635 2.078434 4.495925 5.055458 16 17 18 19 20 16 H 0.000000 17 H 1.815844 0.000000 18 H 1.816507 1.802438 0.000000 19 C 7.029942 5.739285 6.067538 0.000000 20 H 7.328147 5.871427 6.480334 1.094710 0.000000 21 H 7.884954 6.638505 6.774021 1.094037 1.816387 22 H 6.101609 4.822671 5.023167 1.098553 1.807615 21 22 21 H 0.000000 22 H 1.817633 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4137439 0.6145137 0.4957677 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2621114786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000165 0.000248 -0.000113 Rot= 1.000000 0.000014 -0.000029 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217863240795 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.29D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.88D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.64D-06 Max=2.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.73D-07 Max=5.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.29D-07 Max=9.83D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.07D-08 Max=1.91D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157167 -0.000571196 -0.000381283 2 6 -0.000466678 -0.001156683 0.000256246 3 6 0.000063889 0.000321108 0.000449591 4 6 0.000288202 -0.000248702 0.000009613 5 1 0.000062838 -0.000006768 -0.000113209 6 1 -0.000088507 -0.000155623 0.000109381 7 1 0.000024908 0.000068262 0.000067618 8 1 0.000050391 -0.000022431 -0.000005195 9 6 0.000245558 -0.000581074 -0.000124874 10 6 -0.000545900 0.000261818 0.000427322 11 8 -0.002017397 0.000027849 0.000830841 12 8 0.001635300 -0.000771002 -0.000543728 13 8 0.000146651 0.000749523 -0.000141207 14 8 -0.000159812 0.000262004 -0.000042937 15 6 0.000693111 0.000953109 -0.000182285 16 1 0.000015921 0.000131263 -0.000028381 17 1 0.000102099 0.000058985 -0.000012981 18 1 0.000093236 0.000094363 -0.000015268 19 6 -0.000227761 0.000472749 -0.000431799 20 1 -0.000027216 0.000022975 -0.000044026 21 1 -0.000023070 0.000064081 -0.000046524 22 1 -0.000022926 0.000025394 -0.000036911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002017397 RMS 0.000470003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.005380403 at pt 25 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 12.66251 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364207 1.676163 -0.050181 2 6 0 0.625566 0.608413 -0.812996 3 6 0 -2.060370 1.660577 0.086853 4 6 0 -0.943258 2.351589 -0.172509 5 1 0 1.029406 2.028694 0.744705 6 1 0 -0.031478 0.315824 -1.646673 7 1 0 -3.068239 2.067401 0.014564 8 1 0 -0.943814 3.403115 -0.463205 9 6 0 1.651021 -0.410436 -0.532337 10 6 0 -1.964530 0.244879 0.545088 11 8 0 -1.578974 -0.164278 1.614814 12 8 0 1.531208 -1.595253 -0.759483 13 8 0 -2.352045 -0.600378 -0.467345 14 8 0 2.766369 0.098820 0.090153 15 6 0 3.739279 -0.887009 0.540663 16 1 0 4.616585 -0.273917 0.768604 17 1 0 3.341463 -1.384089 1.431009 18 1 0 3.940478 -1.614937 -0.253257 19 6 0 -2.123357 -2.022220 -0.239060 20 1 0 -2.431584 -2.305087 0.772590 21 1 0 -2.744720 -2.493059 -1.006641 22 1 0 -1.054597 -2.222106 -0.395485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338016 0.000000 3 C 2.428497 3.021759 0.000000 4 C 1.476696 2.431069 1.338919 0.000000 5 H 1.094812 2.146327 3.180408 2.199306 0.000000 6 H 2.134449 1.101059 2.988290 2.673732 3.126993 7 H 3.455278 4.056808 1.089280 2.152046 4.162367 8 H 2.205418 3.224231 2.141425 1.090968 2.691037 9 C 2.498452 1.472543 4.294987 3.806382 2.822516 10 C 2.797488 2.947057 1.491096 2.448708 3.490774 11 O 3.152045 3.369171 2.428272 3.150912 3.517082 12 O 3.545020 2.383106 4.920991 4.695220 3.955677 13 O 3.568570 3.232153 2.346088 3.284162 4.451438 14 O 2.877166 2.378739 5.073116 4.348022 2.677665 15 C 4.279026 3.709972 6.350754 5.737882 3.985771 16 H 4.749309 4.382716 6.984897 6.220196 4.262680 17 H 4.519195 4.047434 6.344804 5.906386 4.178960 18 H 4.864390 4.030538 6.845060 6.292116 4.769309 19 C 4.461131 3.847883 3.697726 4.530703 5.226626 20 H 4.933940 4.510957 4.041600 4.979253 5.546251 21 H 5.287973 4.584261 4.349340 5.235615 6.144713 22 H 4.162780 3.317996 4.039735 4.580480 4.869538 6 7 8 9 10 6 H 0.000000 7 H 3.879388 0.000000 8 H 3.429915 2.554521 0.000000 9 C 2.144761 5.358189 4.613146 0.000000 10 C 2.923276 2.195727 3.468858 3.829164 0.000000 11 O 3.641777 3.123956 4.177066 3.886351 1.208461 12 O 2.623225 5.930354 5.585445 1.212330 4.160309 13 O 2.759579 2.803964 4.243947 4.008097 1.374645 14 O 3.300242 6.158220 4.999003 1.375076 4.754966 15 C 4.522152 7.439598 6.429952 2.395678 5.815035 16 H 5.271228 8.068882 6.779082 3.241243 6.605315 17 H 4.872223 7.416426 6.698430 2.767728 5.620672 18 H 4.630969 7.921707 7.005800 2.601984 6.242226 19 C 3.438573 4.205011 5.556601 4.114583 2.404131 20 H 4.299131 4.483145 6.026958 4.686172 2.602350 21 H 3.957418 4.684583 6.188978 4.887211 3.242355 22 H 3.008876 4.756339 5.626719 3.259025 2.792609 11 12 13 14 15 11 O 0.000000 12 O 4.166319 0.000000 13 O 2.263451 4.019301 0.000000 14 O 4.612572 2.262164 5.195945 0.000000 15 C 5.473570 2.658490 6.180815 1.456494 0.000000 16 H 6.254042 3.687890 7.084911 2.005625 1.094306 17 H 5.072713 2.849538 6.052602 2.080300 1.094561 18 H 6.004869 2.461957 6.377383 2.105570 1.095750 19 C 2.680513 3.716045 1.458097 5.340095 6.022224 20 H 2.453436 4.307532 2.109455 5.767426 6.335953 21 H 3.695161 4.376152 2.006807 6.188126 6.856807 22 H 2.924197 2.685484 2.078109 4.496923 5.063606 16 17 18 19 20 16 H 0.000000 17 H 1.815820 0.000000 18 H 1.816496 1.802460 0.000000 19 C 7.035537 5.749835 6.077514 0.000000 20 H 7.335009 5.883012 6.490905 1.094739 0.000000 21 H 7.890812 6.649329 6.784583 1.094058 1.816330 22 H 6.108424 4.833600 5.033851 1.098487 1.807590 21 22 21 H 0.000000 22 H 1.817538 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4148765 0.6130397 0.4951503 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1760910844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000160 0.000247 -0.000110 Rot= 1.000000 0.000016 -0.000031 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218047776169 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.27D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.88D-05 Max=1.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.62D-06 Max=2.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.70D-07 Max=5.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.28D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.06D-08 Max=1.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=2.03D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160915 -0.000554309 -0.000373006 2 6 -0.000458864 -0.001134533 0.000270976 3 6 0.000072179 0.000310892 0.000434639 4 6 0.000288372 -0.000242007 0.000013587 5 1 0.000062163 -0.000005891 -0.000113480 6 1 -0.000086686 -0.000152765 0.000111462 7 1 0.000025431 0.000066463 0.000065451 8 1 0.000049504 -0.000021670 -0.000004094 9 6 0.000239295 -0.000568428 -0.000117967 10 6 -0.000531725 0.000253596 0.000412576 11 8 -0.002010014 0.000028611 0.000807765 12 8 0.001605661 -0.000741915 -0.000542073 13 8 0.000177517 0.000727049 -0.000148368 14 8 -0.000160721 0.000253428 -0.000037513 15 6 0.000681241 0.000937620 -0.000194838 16 1 0.000015335 0.000128803 -0.000029634 17 1 0.000101482 0.000057810 -0.000014257 18 1 0.000090921 0.000093535 -0.000017004 19 6 -0.000242827 0.000455585 -0.000405428 20 1 -0.000029907 0.000024080 -0.000041453 21 1 -0.000024656 0.000062579 -0.000043867 22 1 -0.000024616 0.000021467 -0.000033473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010014 RMS 0.000462573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.005603805 at pt 48 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 12.83598 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365348 1.672272 -0.052825 2 6 0 0.622289 0.600142 -0.811003 3 6 0 -2.059862 1.662793 0.089977 4 6 0 -0.941106 2.349881 -0.172421 5 1 0 1.035621 2.028902 0.736048 6 1 0 -0.040141 0.302044 -1.638515 7 1 0 -3.066467 2.073264 0.020166 8 1 0 -0.939508 3.401390 -0.463549 9 6 0 1.652778 -0.414403 -0.533136 10 6 0 -1.968417 0.246780 0.547910 11 8 0 -1.589912 -0.164175 1.619354 12 8 0 1.539908 -1.599413 -0.762486 13 8 0 -2.351018 -0.596469 -0.468233 14 8 0 2.765491 0.100256 0.089971 15 6 0 3.744226 -0.880252 0.539193 16 1 0 4.618520 -0.262478 0.766103 17 1 0 3.350143 -1.379403 1.430037 18 1 0 3.948432 -1.607125 -0.254936 19 6 0 -2.125178 -2.018958 -0.241922 20 1 0 -2.434310 -2.303004 0.769154 21 1 0 -2.747001 -2.487709 -1.010439 22 1 0 -1.056768 -2.220411 -0.398253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338027 0.000000 3 C 2.429428 3.022403 0.000000 4 C 1.476577 2.431785 1.338864 0.000000 5 H 1.094884 2.146058 3.183309 2.199044 0.000000 6 H 2.134563 1.101113 2.986401 2.674847 3.126955 7 H 3.455933 4.058060 1.089318 2.151921 4.164323 8 H 2.204811 3.225976 2.141098 1.091067 2.687730 9 C 2.498477 1.472556 4.299617 3.807836 2.821604 10 C 2.799886 2.946738 1.491025 2.448934 3.497942 11 O 3.160974 3.374115 2.428509 3.154661 3.533163 12 O 3.547836 2.383784 4.932244 4.701121 3.957851 13 O 3.563480 3.223340 2.345343 3.279685 4.451089 14 O 2.872684 2.378015 5.072036 4.343792 2.670120 15 C 4.275826 3.709594 6.352661 5.735198 3.979758 16 H 4.743773 4.381922 6.983165 6.214072 4.253057 17 H 4.518916 4.047474 6.349714 5.906797 4.177939 18 H 4.861459 4.030442 6.849154 6.290651 4.763109 19 C 4.456866 3.838243 3.697257 4.526987 5.228025 20 H 4.931182 4.501994 4.040921 4.976501 5.550399 21 H 5.282913 4.574572 4.348533 5.231234 6.144772 22 H 4.158691 3.308340 4.040277 4.577330 4.870461 6 7 8 9 10 6 H 0.000000 7 H 3.879057 0.000000 8 H 3.434435 2.553792 0.000000 9 C 2.145025 5.363385 4.613574 0.000000 10 C 2.915777 2.195512 3.468899 3.836518 0.000000 11 O 3.637700 3.121498 4.180282 3.900111 1.208364 12 O 2.622885 5.943046 5.589714 1.212267 4.175394 13 O 2.741721 2.806755 4.239724 4.008459 1.374773 14 O 3.301507 6.157058 4.993084 1.375233 4.758262 15 C 4.523458 7.441652 6.424587 2.396051 5.822762 16 H 5.272950 8.066668 6.769612 3.241409 6.610196 17 H 4.872094 7.421693 6.696473 2.768812 5.631136 18 H 4.633350 7.926522 7.001478 2.601924 6.252249 19 C 3.418319 4.207254 5.552936 4.114894 2.404574 20 H 4.279625 4.484677 6.024458 4.686904 2.601424 21 H 3.937549 4.686862 6.184464 4.887174 3.242233 22 H 2.989073 4.759160 5.623402 3.259064 2.795239 11 12 13 14 15 11 O 0.000000 12 O 4.186747 0.000000 13 O 2.263666 4.028869 0.000000 14 O 4.623686 2.262214 5.193812 0.000000 15 C 5.489312 2.659056 6.184451 1.456406 0.000000 16 H 6.267562 3.688066 7.085873 2.005604 1.094314 17 H 5.090851 2.851756 6.059674 2.080141 1.094557 18 H 6.022319 2.461433 6.383572 2.105578 1.095758 19 C 2.681619 3.725569 1.457976 5.340399 6.029651 20 H 2.451620 4.316871 2.109580 5.768438 6.344400 21 H 3.695061 4.384990 2.006882 6.188378 6.864496 22 H 2.929691 2.694630 2.077779 4.498168 5.071920 16 17 18 19 20 16 H 0.000000 17 H 1.815795 0.000000 18 H 1.816484 1.802482 0.000000 19 C 7.041222 5.760522 6.087571 0.000000 20 H 7.342082 5.894888 6.501723 1.094769 0.000000 21 H 7.896749 6.660287 6.795221 1.094079 1.816272 22 H 6.115400 4.844667 5.044669 1.098419 1.807563 21 22 21 H 0.000000 22 H 1.817445 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4159911 0.6115792 0.4945269 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0905348375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000155 0.000245 -0.000107 Rot= 1.000000 0.000018 -0.000032 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218229360379 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.26D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.87D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=2.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.67D-07 Max=5.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.27D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.05D-08 Max=1.88D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=2.02D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163778 -0.000538592 -0.000364663 2 6 -0.000449543 -0.001111889 0.000284136 3 6 0.000079360 0.000300936 0.000420177 4 6 0.000287912 -0.000236013 0.000016757 5 1 0.000061280 -0.000005244 -0.000113457 6 1 -0.000084575 -0.000149744 0.000113094 7 1 0.000025866 0.000064720 0.000063341 8 1 0.000048622 -0.000021000 -0.000003167 9 6 0.000234027 -0.000555600 -0.000111316 10 6 -0.000518754 0.000245734 0.000398690 11 8 -0.002002094 0.000029862 0.000784864 12 8 0.001576470 -0.000712940 -0.000540089 13 8 0.000205008 0.000705003 -0.000153620 14 8 -0.000160064 0.000244686 -0.000032059 15 6 0.000670031 0.000921540 -0.000206811 16 1 0.000014831 0.000126281 -0.000030798 17 1 0.000100868 0.000056602 -0.000015505 18 1 0.000088666 0.000092636 -0.000018679 19 6 -0.000256954 0.000439031 -0.000380285 20 1 -0.000032480 0.000025036 -0.000039065 21 1 -0.000026037 0.000061132 -0.000041410 22 1 -0.000026218 0.000017826 -0.000030137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002002094 RMS 0.000455257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.005818480 at pt 48 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.00945 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366523 1.668433 -0.055448 2 6 0 0.619034 0.591903 -0.808888 3 6 0 -2.059293 1.664974 0.093044 4 6 0 -0.938927 2.348186 -0.172311 5 1 0 1.041883 2.029185 0.727289 6 1 0 -0.048782 0.288288 -1.630116 7 1 0 -3.064623 2.079072 0.025676 8 1 0 -0.935209 3.399686 -0.463822 9 6 0 1.654528 -0.418338 -0.533899 10 6 0 -1.972275 0.248659 0.550671 11 8 0 -1.600982 -0.164064 1.623849 12 8 0 1.548591 -1.603481 -0.765528 13 8 0 -2.349830 -0.592618 -0.469163 14 8 0 2.764606 0.101666 0.089816 15 6 0 3.749174 -0.873507 0.537612 16 1 0 4.620446 -0.251076 0.763459 17 1 0 3.358908 -1.374758 1.428952 18 1 0 3.956323 -1.599264 -0.256786 19 6 0 -2.127131 -2.015764 -0.244647 20 1 0 -2.437303 -2.300811 0.765862 21 1 0 -2.749436 -2.482396 -1.014092 22 1 0 -1.059100 -2.219000 -0.400777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338040 0.000000 3 C 2.430359 3.022979 0.000000 4 C 1.476455 2.432489 1.338810 0.000000 5 H 1.094957 2.145791 3.186253 2.198783 0.000000 6 H 2.134680 1.101171 2.984410 2.675954 3.126920 7 H 3.456583 4.059248 1.089359 2.151791 4.166310 8 H 2.204204 3.227753 2.140769 1.091167 2.684383 9 C 2.498497 1.472568 4.304152 3.809253 2.820691 10 C 2.802341 2.946371 1.490954 2.449188 3.505227 11 O 3.170041 3.379078 2.428743 3.158466 3.549492 12 O 3.550622 2.384464 4.943357 4.706944 3.959989 13 O 3.558382 3.214445 2.344613 3.275224 4.450737 14 O 2.868216 2.377284 5.070892 4.339552 2.662607 15 C 4.272646 3.709213 6.354512 5.732502 3.973792 16 H 4.738247 4.381117 6.981377 6.207935 4.243467 17 H 4.518720 4.047542 6.354647 5.907262 4.177053 18 H 4.858502 4.030326 6.853121 6.289115 4.756890 19 C 4.452798 3.828802 3.696819 4.523396 5.229619 20 H 4.928579 4.493199 4.040177 4.973778 5.554736 21 H 5.278028 4.565087 4.347727 5.226955 6.144988 22 H 4.154971 3.299070 4.040978 4.574475 4.871728 6 7 8 9 10 6 H 0.000000 7 H 3.878640 0.000000 8 H 3.439010 2.553044 0.000000 9 C 2.145293 5.368479 4.613996 0.000000 10 C 2.908131 2.195280 3.468959 3.843811 0.000000 11 O 3.633488 3.118984 4.183532 3.913934 1.208268 12 O 2.622576 5.955581 5.593923 1.212204 4.190382 13 O 2.723716 2.809577 4.235525 4.008672 1.374902 14 O 3.302748 6.155823 4.987192 1.375390 4.761516 15 C 4.524741 7.443630 6.419228 2.396425 5.830472 16 H 5.274638 8.064378 6.760147 3.241571 6.615057 17 H 4.871958 7.426970 6.694577 2.769916 5.641665 18 H 4.635705 7.931180 6.997103 2.601852 6.262195 19 C 3.398193 4.209471 5.549398 4.115384 2.405020 20 H 4.260185 4.486065 6.021966 4.687875 2.600453 21 H 3.917871 4.689078 6.180058 4.887313 3.242086 22 H 2.969597 4.762080 5.620405 3.259430 2.797942 11 12 13 14 15 11 O 0.000000 12 O 4.207238 0.000000 13 O 2.263875 4.038237 0.000000 14 O 4.634892 2.262263 5.191526 0.000000 15 C 5.505214 2.659624 6.187919 1.456317 0.000000 16 H 6.281242 3.688237 7.086660 2.005583 1.094322 17 H 5.109234 2.853998 6.066653 2.079979 1.094553 18 H 6.039886 2.460896 6.389523 2.105584 1.095766 19 C 2.682704 3.735268 1.457857 5.340830 6.037188 20 H 2.449748 4.326520 2.109706 5.769644 6.353093 21 H 3.694908 4.394009 2.006962 6.188752 6.872281 22 H 2.935219 2.704063 2.077445 4.499655 5.080396 16 17 18 19 20 16 H 0.000000 17 H 1.815769 0.000000 18 H 1.816471 1.802504 0.000000 19 C 7.046998 5.771347 6.097707 0.000000 20 H 7.349370 5.907058 6.512790 1.094800 0.000000 21 H 7.902761 6.671372 6.805927 1.094101 1.816215 22 H 6.122533 4.855868 5.055618 1.098350 1.807536 21 22 21 H 0.000000 22 H 1.817352 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4170909 0.6101296 0.4938965 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0052561987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000151 0.000243 -0.000105 Rot= 1.000000 0.000019 -0.000034 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218408020742 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.25D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.87D-05 Max=1.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=2.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.63D-07 Max=5.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.27D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.04D-08 Max=1.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=2.01D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165805 -0.000524003 -0.000356134 2 6 -0.000438694 -0.001088679 0.000295626 3 6 0.000085523 0.000291200 0.000406130 4 6 0.000286873 -0.000230696 0.000019210 5 1 0.000060201 -0.000004823 -0.000113105 6 1 -0.000082183 -0.000146552 0.000114245 7 1 0.000026220 0.000063025 0.000061275 8 1 0.000047747 -0.000020417 -0.000002399 9 6 0.000229709 -0.000542576 -0.000104957 10 6 -0.000506904 0.000238184 0.000385587 11 8 -0.001993631 0.000031587 0.000762138 12 8 0.001547616 -0.000684079 -0.000537756 13 8 0.000229255 0.000683297 -0.000157070 14 8 -0.000157910 0.000235817 -0.000026609 15 6 0.000659437 0.000904913 -0.000218191 16 1 0.000014404 0.000123702 -0.000031870 17 1 0.000100250 0.000055363 -0.000016722 18 1 0.000086471 0.000091668 -0.000020288 19 6 -0.000270269 0.000423032 -0.000356241 20 1 -0.000034946 0.000025857 -0.000036845 21 1 -0.000027232 0.000059732 -0.000039133 22 1 -0.000027743 0.000014451 -0.000026892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993631 RMS 0.000448019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006018385 at pt 48 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.18292 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367728 1.664639 -0.058048 2 6 0 0.615814 0.583703 -0.806659 3 6 0 -2.058671 1.667122 0.096057 4 6 0 -0.936724 2.346498 -0.172183 5 1 0 1.048170 2.029521 0.718448 6 1 0 -0.057370 0.274577 -1.621504 7 1 0 -3.062712 2.084827 0.031094 8 1 0 -0.930918 3.397999 -0.464036 9 6 0 1.656279 -0.422240 -0.534628 10 6 0 -1.976114 0.250516 0.553375 11 8 0 -1.612184 -0.163943 1.628298 12 8 0 1.557255 -1.607453 -0.768605 13 8 0 -2.348495 -0.588825 -0.470125 14 8 0 2.763721 0.103050 0.089688 15 6 0 3.754127 -0.866777 0.535921 16 1 0 4.622367 -0.239718 0.760677 17 1 0 3.367760 -1.370158 1.427754 18 1 0 3.964154 -1.591359 -0.258805 19 6 0 -2.129214 -2.012637 -0.247238 20 1 0 -2.440565 -2.298517 0.762707 21 1 0 -2.752017 -2.477121 -1.017610 22 1 0 -1.061590 -2.217860 -0.403057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338053 0.000000 3 C 2.431290 3.023502 0.000000 4 C 1.476331 2.433183 1.338757 0.000000 5 H 1.095028 2.145524 3.189227 2.198523 0.000000 6 H 2.134801 1.101230 2.982349 2.677061 3.126888 7 H 3.457228 4.060389 1.089401 2.151655 4.168317 8 H 2.203598 3.229556 2.140436 1.091268 2.681005 9 C 2.498510 1.472579 4.308602 3.810635 2.819774 10 C 2.804849 2.945980 1.490881 2.449470 3.512606 11 O 3.179234 3.384076 2.428974 3.162324 3.566034 12 O 3.553372 2.385147 4.954333 4.712684 3.962081 13 O 3.553276 3.205496 2.343897 3.270777 4.450368 14 O 2.863768 2.376546 5.069697 4.335312 2.655136 15 C 4.269492 3.708830 6.356315 5.729802 3.967879 16 H 4.732741 4.380300 6.979544 6.201793 4.233924 17 H 4.518606 4.047640 6.359611 5.907785 4.176295 18 H 4.855523 4.030188 6.856971 6.287513 4.750659 19 C 4.448918 3.819570 3.696410 4.519925 5.231382 20 H 4.926130 4.484591 4.039376 4.971089 5.559240 21 H 5.273305 4.555813 4.346922 5.222771 6.145335 22 H 4.151599 3.290188 4.041827 4.571899 4.873306 6 7 8 9 10 6 H 0.000000 7 H 3.878166 0.000000 8 H 3.443629 2.552276 0.000000 9 C 2.145564 5.373481 4.614411 0.000000 10 C 2.900389 2.195033 3.469035 3.851055 0.000000 11 O 3.629183 3.116418 4.186814 3.927826 1.208173 12 O 2.622306 5.967961 5.598064 1.212140 4.205280 13 O 2.705622 2.812426 4.231349 4.008756 1.375032 14 O 3.303960 6.154526 4.981331 1.375546 4.764744 15 C 4.526000 7.445543 6.413881 2.396801 5.838176 16 H 5.276288 8.062024 6.750695 3.241729 6.619913 17 H 4.871822 7.432265 6.692744 2.771040 5.652266 18 H 4.638029 7.935693 6.992678 2.601769 6.272074 19 C 3.378239 4.211662 5.545979 4.116056 2.405469 20 H 4.240860 4.487319 6.019487 4.689096 2.599443 21 H 3.898417 4.691235 6.175749 4.887625 3.241916 22 H 2.950477 4.765091 5.617709 3.260119 2.800713 11 12 13 14 15 11 O 0.000000 12 O 4.227791 0.000000 13 O 2.264080 4.047416 0.000000 14 O 4.646198 2.262311 5.189107 0.000000 15 C 5.521282 2.660194 6.191234 1.456225 0.000000 16 H 6.295088 3.688402 7.087288 2.005562 1.094330 17 H 5.127867 2.856262 6.073549 2.079814 1.094549 18 H 6.057575 2.460348 6.395253 2.105590 1.095774 19 C 2.683770 3.745138 1.457739 5.341392 6.044835 20 H 2.447830 4.336479 2.109834 5.771055 6.362037 21 H 3.694704 4.403198 2.007046 6.189245 6.880158 22 H 2.940771 2.713775 2.077108 4.501380 5.089031 16 17 18 19 20 16 H 0.000000 17 H 1.815744 0.000000 18 H 1.816459 1.802525 0.000000 19 C 7.052870 5.782310 6.107924 0.000000 20 H 7.356878 5.919525 6.524107 1.094831 0.000000 21 H 7.908844 6.682578 6.816693 1.094121 1.816157 22 H 6.129819 4.867198 5.066696 1.098279 1.807507 21 22 21 H 0.000000 22 H 1.817260 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4181791 0.6086882 0.4932580 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9200534415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000147 0.000241 -0.000103 Rot= 1.000000 0.000021 -0.000035 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218583768010 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.87D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.59D-06 Max=2.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.59D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.26D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.03D-08 Max=1.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=1.99D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167048 -0.000510492 -0.000347299 2 6 -0.000426311 -0.001064839 0.000305352 3 6 0.000090744 0.000281644 0.000392423 4 6 0.000285303 -0.000226028 0.000021034 5 1 0.000058941 -0.000004623 -0.000112395 6 1 -0.000079522 -0.000143184 0.000114886 7 1 0.000026500 0.000061374 0.000059240 8 1 0.000046882 -0.000019917 -0.000001776 9 6 0.000226311 -0.000529339 -0.000098926 10 6 -0.000496092 0.000230909 0.000373197 11 8 -0.001984606 0.000033768 0.000739580 12 8 0.001518994 -0.000655337 -0.000535051 13 8 0.000250365 0.000661850 -0.000158822 14 8 -0.000154318 0.000226854 -0.000021198 15 6 0.000649416 0.000887775 -0.000228962 16 1 0.000014049 0.000121070 -0.000032849 17 1 0.000099626 0.000054097 -0.000017908 18 1 0.000084334 0.000090635 -0.000021828 19 6 -0.000282885 0.000407533 -0.000333171 20 1 -0.000037314 0.000026553 -0.000034776 21 1 -0.000028261 0.000058372 -0.000037018 22 1 -0.000029202 0.000011324 -0.000023731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984606 RMS 0.000440822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006200976 at pt 48 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.35640 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368959 1.660883 -0.060623 2 6 0 0.612641 0.575549 -0.804327 3 6 0 -2.058001 1.669235 0.099015 4 6 0 -0.934500 2.344814 -0.172040 5 1 0 1.054462 2.029889 0.709550 6 1 0 -0.065870 0.260932 -1.612709 7 1 0 -3.060739 2.090532 0.036420 8 1 0 -0.926634 3.396320 -0.464200 9 6 0 1.658036 -0.426104 -0.535323 10 6 0 -1.979938 0.252353 0.556025 11 8 0 -1.623521 -0.163809 1.632701 12 8 0 1.565903 -1.611328 -0.771719 13 8 0 -2.347025 -0.585089 -0.471111 14 8 0 2.762845 0.104406 0.089590 15 6 0 3.759090 -0.860067 0.534120 16 1 0 4.624290 -0.228409 0.757759 17 1 0 3.376702 -1.365607 1.426443 18 1 0 3.971927 -1.583415 -0.260994 19 6 0 -2.131428 -2.009575 -0.249698 20 1 0 -2.444095 -2.296132 0.759682 21 1 0 -2.754733 -2.471880 -1.021003 22 1 0 -1.064236 -2.216979 -0.405092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338068 0.000000 3 C 2.432219 3.023988 0.000000 4 C 1.476205 2.433872 1.338705 0.000000 5 H 1.095100 2.145258 3.192217 2.198260 0.000000 6 H 2.134927 1.101292 2.980252 2.678173 3.126857 7 H 3.457867 4.061496 1.089446 2.151513 4.170331 8 H 2.202994 3.231378 2.140099 1.091368 2.677605 9 C 2.498514 1.472591 4.312976 3.811982 2.818849 10 C 2.807407 2.945587 1.490808 2.449779 3.520055 11 O 3.188546 3.389126 2.429201 3.166233 3.582752 12 O 3.556079 2.385834 4.965174 4.718336 3.964112 13 O 3.548163 3.196519 2.343194 3.266344 4.449964 14 O 2.859348 2.375802 5.068464 4.331078 2.647717 15 C 4.266367 3.708446 6.358083 5.727103 3.962024 16 H 4.727262 4.379473 6.977679 6.195656 4.224441 17 H 4.518575 4.047771 6.364615 5.908370 4.175658 18 H 4.852524 4.030030 6.860712 6.285851 4.744420 19 C 4.445216 3.810563 3.696029 4.516566 5.233289 20 H 4.923834 4.476194 4.038525 4.968437 5.563889 21 H 5.268730 4.546755 4.346115 5.218672 6.145787 22 H 4.148557 3.281694 4.042815 4.569584 4.875160 6 7 8 9 10 6 H 0.000000 7 H 3.877668 0.000000 8 H 3.448282 2.551491 0.000000 9 C 2.145841 5.378400 4.614814 0.000000 10 C 2.892601 2.194771 3.469127 3.858264 0.000000 11 O 3.624826 3.113802 4.190127 3.941794 1.208079 12 O 2.622080 5.980190 5.602129 1.212076 4.220095 13 O 2.687501 2.815302 4.227195 4.008730 1.375162 14 O 3.305139 6.153182 4.975504 1.375703 4.767960 15 C 4.527232 7.447402 6.408548 2.397177 5.845887 16 H 5.277894 8.059620 6.741261 3.241882 6.624776 17 H 4.871690 7.437587 6.690978 2.772183 5.662951 18 H 4.640318 7.940071 6.988201 2.601675 6.281900 19 C 3.358501 4.213829 5.542674 4.116916 2.405921 20 H 4.221702 4.488449 6.017025 4.690578 2.598402 21 H 3.879222 4.693334 6.171528 4.888110 3.241723 22 H 2.931743 4.768187 5.615297 3.261129 2.803543 11 12 13 14 15 11 O 0.000000 12 O 4.248408 0.000000 13 O 2.264280 4.056419 0.000000 14 O 4.657610 2.262358 5.186574 0.000000 15 C 5.537522 2.660766 6.194412 1.456132 0.000000 16 H 6.309107 3.688562 7.087776 2.005541 1.094339 17 H 5.146755 2.858546 6.080375 2.079648 1.094546 18 H 6.075393 2.459791 6.400778 2.105595 1.095782 19 C 2.684818 3.755178 1.457623 5.342091 6.052597 20 H 2.445875 4.346749 2.109962 5.772679 6.371237 21 H 3.694452 4.412549 2.007134 6.189857 6.888123 22 H 2.946337 2.723759 2.076769 4.503342 5.097823 16 17 18 19 20 16 H 0.000000 17 H 1.815718 0.000000 18 H 1.816446 1.802547 0.000000 19 C 7.058841 5.793413 6.118225 0.000000 20 H 7.364614 5.932295 6.535678 1.094862 0.000000 21 H 7.914994 6.693902 6.827514 1.094142 1.816101 22 H 6.137260 4.878656 5.077904 1.098208 1.807477 21 22 21 H 0.000000 22 H 1.817169 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4192585 0.6072520 0.4926100 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8347091764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000143 0.000239 -0.000101 Rot= 1.000000 0.000022 -0.000037 -0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218756598419 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.30D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.86D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.58D-06 Max=2.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.56D-07 Max=5.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.26D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.02D-08 Max=1.84D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=1.98D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167555 -0.000498001 -0.000338044 2 6 -0.000412399 -0.001040314 0.000313229 3 6 0.000095092 0.000272230 0.000378985 4 6 0.000283247 -0.000221978 0.000022310 5 1 0.000057514 -0.000004632 -0.000111300 6 1 -0.000076608 -0.000139639 0.000114994 7 1 0.000026709 0.000059758 0.000057222 8 1 0.000046029 -0.000019495 -0.000001283 9 6 0.000223804 -0.000515862 -0.000093255 10 6 -0.000486240 0.000223867 0.000361448 11 8 -0.001974992 0.000036394 0.000717177 12 8 0.001490524 -0.000626723 -0.000531956 13 8 0.000268428 0.000640589 -0.000158975 14 8 -0.000149340 0.000217830 -0.000015865 15 6 0.000639925 0.000870155 -0.000239105 16 1 0.000013761 0.000118389 -0.000033734 17 1 0.000098987 0.000052806 -0.000019061 18 1 0.000082252 0.000089540 -0.000023296 19 6 -0.000294911 0.000392479 -0.000310958 20 1 -0.000039592 0.000027135 -0.000032843 21 1 -0.000029141 0.000057043 -0.000035046 22 1 -0.000030604 0.000008428 -0.000020646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974992 RMS 0.000433637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006364195 at pt 48 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.52987 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370213 1.657157 -0.063167 2 6 0 0.609527 0.567447 -0.801901 3 6 0 -2.057286 1.671314 0.101919 4 6 0 -0.932257 2.343129 -0.171887 5 1 0 1.060738 2.030264 0.700618 6 1 0 -0.074251 0.247374 -1.603762 7 1 0 -3.058708 2.096187 0.041652 8 1 0 -0.922355 3.394645 -0.464326 9 6 0 1.659808 -0.429929 -0.535986 10 6 0 -1.983756 0.254170 0.558624 11 8 0 -1.634994 -0.163659 1.637057 12 8 0 1.574534 -1.615102 -0.774867 13 8 0 -2.345433 -0.581413 -0.472114 14 8 0 2.761985 0.105733 0.089520 15 6 0 3.764067 -0.853381 0.532210 16 1 0 4.626220 -0.217156 0.754709 17 1 0 3.385735 -1.361107 1.425016 18 1 0 3.979647 -1.575436 -0.263352 19 6 0 -2.133772 -2.006576 -0.252029 20 1 0 -2.447897 -2.293662 0.756782 21 1 0 -2.757578 -2.466673 -1.024280 22 1 0 -1.067038 -2.216346 -0.406880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338084 0.000000 3 C 2.433147 3.024451 0.000000 4 C 1.476078 2.434556 1.338655 0.000000 5 H 1.095172 2.144991 3.195210 2.197995 0.000000 6 H 2.135057 1.101354 2.978151 2.679297 3.126830 7 H 3.458502 4.062583 1.089493 2.151366 4.172340 8 H 2.202391 3.233214 2.139760 1.091469 2.674190 9 C 2.498508 1.472603 4.317283 3.813295 2.817911 10 C 2.810012 2.945215 1.490732 2.450112 3.527552 11 O 3.197966 3.394246 2.429425 3.170190 3.599610 12 O 3.558734 2.386523 4.975882 4.723895 3.966073 13 O 3.543045 3.187543 2.342503 3.261924 4.449512 14 O 2.854962 2.375055 5.067206 4.326858 2.640360 15 C 4.263277 3.708062 6.359827 5.724412 3.956230 16 H 4.721819 4.378636 6.975795 6.189532 4.215030 17 H 4.518626 4.047939 6.369666 5.909020 4.175136 18 H 4.849510 4.029850 6.864355 6.284132 4.738178 19 C 4.441684 3.801795 3.695674 4.513314 5.235314 20 H 4.921690 4.468029 4.037630 4.965826 5.568664 21 H 5.264293 4.537921 4.345304 5.214649 6.146320 22 H 4.145824 3.273593 4.043930 4.567516 4.877261 6 7 8 9 10 6 H 0.000000 7 H 3.877175 0.000000 8 H 3.452957 2.550689 0.000000 9 C 2.146123 5.383245 4.615200 0.000000 10 C 2.884818 2.194495 3.469234 3.865453 0.000000 11 O 3.620466 3.111138 4.193470 3.955848 1.207987 12 O 2.621903 5.992271 5.606109 1.212011 4.234833 13 O 2.669416 2.818202 4.223062 4.008613 1.375293 14 O 3.306282 6.151802 4.969714 1.375858 4.771179 15 C 4.528435 7.449219 6.403231 2.397554 5.853618 16 H 5.279451 8.057179 6.731853 3.242031 6.629659 17 H 4.871572 7.442945 6.689278 2.773346 5.673728 18 H 4.642566 7.944324 6.983675 2.601570 6.291684 19 C 3.339027 4.215973 5.539477 4.117973 2.406375 20 H 4.202765 4.489463 6.014584 4.692334 2.597334 21 H 3.860323 4.695379 6.167386 4.888768 3.241508 22 H 2.913429 4.771360 5.613150 3.262459 2.806425 11 12 13 14 15 11 O 0.000000 12 O 4.269091 0.000000 13 O 2.264474 4.065257 0.000000 14 O 4.669140 2.262405 5.183948 0.000000 15 C 5.553941 2.661339 6.197469 1.456037 0.000000 16 H 6.323306 3.688718 7.088139 2.005519 1.094347 17 H 5.165904 2.860847 6.087143 2.079479 1.094542 18 H 6.093346 2.459225 6.406114 2.105599 1.095790 19 C 2.685846 3.765389 1.457508 5.342934 6.060479 20 H 2.443892 4.357333 2.110090 5.774531 6.380701 21 H 3.694155 4.422055 2.007226 6.190589 6.896174 22 H 2.951910 2.734010 2.076428 4.505538 5.106774 16 17 18 19 20 16 H 0.000000 17 H 1.815692 0.000000 18 H 1.816433 1.802569 0.000000 19 C 7.064916 5.804660 6.128614 0.000000 20 H 7.372585 5.945373 6.547507 1.094894 0.000000 21 H 7.921211 6.705342 6.838385 1.094163 1.816044 22 H 6.144854 4.890242 5.089243 1.098137 1.807446 21 22 21 H 0.000000 22 H 1.817077 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4203320 0.6058182 0.4919516 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7489908519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000139 0.000237 -0.000100 Rot= 1.000000 0.000023 -0.000038 -0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218926495842 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.33D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.86D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.58D-06 Max=2.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=5.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.25D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.01D-08 Max=1.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.27D-09 Max=1.96D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167380 -0.000486466 -0.000328265 2 6 -0.000396981 -0.001015064 0.000319194 3 6 0.000098631 0.000262922 0.000365751 4 6 0.000280747 -0.000218513 0.000023121 5 1 0.000055936 -0.000004840 -0.000109799 6 1 -0.000073459 -0.000135919 0.000114556 7 1 0.000026853 0.000058172 0.000055211 8 1 0.000045189 -0.000019147 -0.000000907 9 6 0.000222156 -0.000502130 -0.000087977 10 6 -0.000477278 0.000217027 0.000350270 11 8 -0.001964749 0.000039450 0.000694913 12 8 0.001462139 -0.000598244 -0.000528451 13 8 0.000283523 0.000619440 -0.000157626 14 8 -0.000143018 0.000208784 -0.000010650 15 6 0.000630916 0.000852074 -0.000248599 16 1 0.000013536 0.000115658 -0.000034521 17 1 0.000098328 0.000051493 -0.000020179 18 1 0.000080225 0.000088384 -0.000024687 19 6 -0.000306442 0.000377819 -0.000289495 20 1 -0.000041787 0.000027613 -0.000031032 21 1 -0.000029889 0.000055739 -0.000033200 22 1 -0.000031958 0.000005748 -0.000017631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964749 RMS 0.000426437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006506058 at pt 48 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.70334 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371484 1.653454 -0.065677 2 6 0 0.606486 0.559405 -0.799393 3 6 0 -2.056533 1.673358 0.104768 4 6 0 -0.929998 2.341439 -0.171726 5 1 0 1.066980 2.030624 0.691679 6 1 0 -0.082480 0.233926 -1.594698 7 1 0 -3.056624 2.101795 0.046788 8 1 0 -0.918079 3.392967 -0.464423 9 6 0 1.661601 -0.433711 -0.536621 10 6 0 -1.987575 0.255970 0.561176 11 8 0 -1.646607 -0.163489 1.641365 12 8 0 1.583151 -1.618773 -0.778049 13 8 0 -2.343732 -0.577796 -0.473126 14 8 0 2.761150 0.107029 0.089479 15 6 0 3.769064 -0.846722 0.530194 16 1 0 4.628163 -0.205964 0.751532 17 1 0 3.394863 -1.356662 1.423473 18 1 0 3.987318 -1.567423 -0.265878 19 6 0 -2.136249 -2.003641 -0.254233 20 1 0 -2.451975 -2.291115 0.754003 21 1 0 -2.760543 -2.461498 -1.027448 22 1 0 -1.069995 -2.215950 -0.408420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338099 0.000000 3 C 2.434073 3.024908 0.000000 4 C 1.475948 2.435240 1.338605 0.000000 5 H 1.095244 2.144723 3.198193 2.197724 0.000000 6 H 2.135193 1.101417 2.976078 2.680438 3.126804 7 H 3.459130 4.063664 1.089542 2.151213 4.174333 8 H 2.201789 3.235055 2.139418 1.091570 2.670770 9 C 2.498490 1.472615 4.321532 3.814576 2.816957 10 C 2.812662 2.944889 1.490656 2.450469 3.535072 11 O 3.207486 3.399456 2.429646 3.174191 3.616571 12 O 3.561332 2.387214 4.986461 4.729358 3.967951 13 O 3.537922 3.178594 2.341825 3.257518 4.448998 14 O 2.850616 2.374303 5.065935 4.322660 2.633073 15 C 4.260223 3.707681 6.361555 5.721734 3.950501 16 H 4.716417 4.377790 6.973903 6.183431 4.205703 17 H 4.518760 4.048147 6.374773 5.909740 4.174718 18 H 4.846483 4.029648 6.867910 6.282361 4.731938 19 C 4.438313 3.793283 3.695343 4.510163 5.237434 20 H 4.919697 4.460121 4.036698 4.963259 5.573540 21 H 5.259983 4.529320 4.344488 5.210696 6.146909 22 H 4.143383 3.265891 4.045162 4.565678 4.879577 6 7 8 9 10 6 H 0.000000 7 H 3.876718 0.000000 8 H 3.457642 2.549870 0.000000 9 C 2.146412 5.388024 4.615564 0.000000 10 C 2.877094 2.194204 3.469356 3.872635 0.000000 11 O 3.616150 3.108430 4.196841 3.969997 1.207896 12 O 2.621781 6.004207 5.609996 1.211946 4.249502 13 O 2.651430 2.821123 4.218948 4.008426 1.375425 14 O 3.307383 6.150399 4.963963 1.376013 4.774418 15 C 4.529609 7.451004 6.397933 2.397932 5.861381 16 H 5.280952 8.054711 6.722474 3.242175 6.634577 17 H 4.871472 7.448347 6.687645 2.774528 5.684608 18 H 4.644769 7.948462 6.979099 2.601455 6.301438 19 C 3.319868 4.218093 5.536380 4.119233 2.406831 20 H 4.184105 4.490369 6.012170 4.694375 2.596245 21 H 3.841758 4.697370 6.163313 4.889599 3.241271 22 H 2.895572 4.774602 5.611253 3.264112 2.809351 11 12 13 14 15 11 O 0.000000 12 O 4.289843 0.000000 13 O 2.264664 4.073944 0.000000 14 O 4.680796 2.262450 5.181248 0.000000 15 C 5.570548 2.661913 6.200423 1.455940 0.000000 16 H 6.337692 3.688868 7.088397 2.005497 1.094355 17 H 5.185321 2.863163 6.093865 2.079309 1.094538 18 H 6.111441 2.458653 6.411280 2.105602 1.095799 19 C 2.686857 3.775770 1.457394 5.343930 6.068485 20 H 2.441889 4.368233 2.110218 5.776622 6.390437 21 H 3.693814 4.431710 2.007320 6.191442 6.904311 22 H 2.957481 2.744527 2.076087 4.507972 5.115885 16 17 18 19 20 16 H 0.000000 17 H 1.815665 0.000000 18 H 1.816419 1.802590 0.000000 19 C 7.071102 5.816054 6.139096 0.000000 20 H 7.380800 5.958767 6.559602 1.094926 0.000000 21 H 7.927495 6.716896 6.849305 1.094183 1.815988 22 H 6.152605 4.901956 5.100718 1.098065 1.807413 21 22 21 H 0.000000 22 H 1.816986 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4214022 0.6043838 0.4912812 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.6626515054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000136 0.000235 -0.000099 Rot= 1.000000 0.000024 -0.000039 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219093434286 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.35D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.86D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.57D-06 Max=2.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.49D-07 Max=5.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.25D-07 Max=1.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.01D-08 Max=1.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.25D-09 Max=1.94D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166576 -0.000475814 -0.000317867 2 6 -0.000380104 -0.000989068 0.000323203 3 6 0.000101422 0.000253689 0.000352660 4 6 0.000277841 -0.000215599 0.000023544 5 1 0.000054225 -0.000005231 -0.000107873 6 1 -0.000070098 -0.000132031 0.000113562 7 1 0.000026935 0.000056611 0.000053196 8 1 0.000044364 -0.000018870 -0.000000635 9 6 0.000221340 -0.000488126 -0.000083118 10 6 -0.000469135 0.000210354 0.000339597 11 8 -0.001953828 0.000042924 0.000672764 12 8 0.001433790 -0.000569917 -0.000524523 13 8 0.000295724 0.000598346 -0.000154873 14 8 -0.000135395 0.000199754 -0.000005598 15 6 0.000622345 0.000833550 -0.000257422 16 1 0.000013370 0.000112880 -0.000035208 17 1 0.000097642 0.000050159 -0.000021259 18 1 0.000078250 0.000087167 -0.000025998 19 6 -0.000317568 0.000363505 -0.000268680 20 1 -0.000043904 0.000027995 -0.000029329 21 1 -0.000030521 0.000054448 -0.000031464 22 1 -0.000033271 0.000003272 -0.000014678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953828 RMS 0.000419200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006625451 at pt 36 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.87681 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372770 1.649766 -0.068146 2 6 0 0.603530 0.551430 -0.796815 3 6 0 -2.055745 1.675368 0.107563 4 6 0 -0.927723 2.339738 -0.171560 5 1 0 1.073166 2.030946 0.682764 6 1 0 -0.090524 0.220612 -1.585554 7 1 0 -3.054490 2.107357 0.051824 8 1 0 -0.913805 3.391280 -0.464498 9 6 0 1.663422 -0.437448 -0.537230 10 6 0 -1.991401 0.257751 0.563683 11 8 0 -1.658362 -0.163297 1.645625 12 8 0 1.591754 -1.622340 -0.781264 13 8 0 -2.341935 -0.574241 -0.474138 14 8 0 2.760349 0.108295 0.089467 15 6 0 3.774086 -0.840093 0.528071 16 1 0 4.630126 -0.194836 0.748232 17 1 0 3.404088 -1.352275 1.421814 18 1 0 3.994945 -1.559382 -0.268571 19 6 0 -2.138860 -2.000768 -0.256310 20 1 0 -2.456331 -2.288497 0.751339 21 1 0 -2.763623 -2.456354 -1.030515 22 1 0 -1.073110 -2.215781 -0.409710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338115 0.000000 3 C 2.434998 3.025373 0.000000 4 C 1.475817 2.435924 1.338555 0.000000 5 H 1.095317 2.144454 3.201153 2.197448 0.000000 6 H 2.135334 1.101481 2.974064 2.681600 3.126779 7 H 3.459753 4.064751 1.089593 2.151055 4.176298 8 H 2.201190 3.236894 2.139073 1.091672 2.667353 9 C 2.498457 1.472629 4.325732 3.815824 2.815983 10 C 2.815353 2.944633 1.490578 2.450849 3.542593 11 O 3.217096 3.404777 2.429864 3.178235 3.633600 12 O 3.563866 2.387908 4.996913 4.734719 3.969736 13 O 3.532797 3.169703 2.341157 3.253124 4.448408 14 O 2.846315 2.373548 5.064663 4.318489 2.625866 15 C 4.257209 3.707302 6.363278 5.719075 3.944840 16 H 4.711063 4.376935 6.972015 6.177359 4.196469 17 H 4.518973 4.048398 6.379941 5.910531 4.174394 18 H 4.843445 4.029425 6.871385 6.280542 4.725705 19 C 4.435097 3.785044 3.695035 4.507108 5.239626 20 H 4.917854 4.452495 4.035733 4.960740 5.578498 21 H 5.255791 4.520962 4.343666 5.206806 6.147531 22 H 4.141219 3.258593 4.046503 4.564056 4.882078 6 7 8 9 10 6 H 0.000000 7 H 3.876326 0.000000 8 H 3.462325 2.549035 0.000000 9 C 2.146707 5.392746 4.615901 0.000000 10 C 2.869483 2.193900 3.469491 3.879825 0.000000 11 O 3.611928 3.105679 4.200238 3.984252 1.207806 12 O 2.621719 6.015999 5.613781 1.211881 4.264108 13 O 2.633608 2.824063 4.214855 4.008189 1.375557 14 O 3.308441 6.148985 4.958253 1.376166 4.777692 15 C 4.530752 7.452766 6.392654 2.398310 5.869188 16 H 5.282394 8.052229 6.713129 3.242315 6.639541 17 H 4.871400 7.453801 6.686081 2.775730 5.695600 18 H 4.646921 7.952494 6.974472 2.601329 6.311177 19 C 3.301075 4.220191 5.533379 4.120708 2.407289 20 H 4.165782 4.491174 6.009785 4.696717 2.595141 21 H 3.823569 4.699310 6.159304 4.890607 3.241013 22 H 2.878211 4.777908 5.609591 3.266089 2.812315 11 12 13 14 15 11 O 0.000000 12 O 4.310667 0.000000 13 O 2.264849 4.082492 0.000000 14 O 4.692590 2.262495 5.178495 0.000000 15 C 5.587350 2.662488 6.203291 1.455842 0.000000 16 H 6.352274 3.689015 7.088566 2.005474 1.094363 17 H 5.205013 2.865491 6.100553 2.079137 1.094534 18 H 6.129689 2.458078 6.416293 2.105603 1.095807 19 C 2.687850 3.786326 1.457281 5.345087 6.076623 20 H 2.439872 4.379455 2.110345 5.778965 6.400455 21 H 3.693432 4.441510 2.007418 6.192419 6.912535 22 H 2.963042 2.755308 2.075747 4.510644 5.125160 16 17 18 19 20 16 H 0.000000 17 H 1.815639 0.000000 18 H 1.816405 1.802611 0.000000 19 C 7.077405 5.827599 6.149678 0.000000 20 H 7.389269 5.972483 6.571970 1.094958 0.000000 21 H 7.933847 6.728563 6.860274 1.094204 1.815932 22 H 6.160515 4.913799 5.112334 1.097992 1.807380 21 22 21 H 0.000000 22 H 1.816896 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4224719 0.6029458 0.4905978 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5754315341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000133 0.000232 -0.000098 Rot= 1.000000 0.000025 -0.000040 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219257380571 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.38D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=2.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.24D-07 Max=1.17D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.00D-08 Max=1.79D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=1.92D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165201 -0.000465965 -0.000306772 2 6 -0.000361837 -0.000962326 0.000325242 3 6 0.000103516 0.000244504 0.000339654 4 6 0.000274565 -0.000213195 0.000023661 5 1 0.000052398 -0.000005787 -0.000105514 6 1 -0.000066552 -0.000127986 0.000112018 7 1 0.000026958 0.000055070 0.000051166 8 1 0.000043553 -0.000018656 -0.000000453 9 6 0.000221321 -0.000473835 -0.000078697 10 6 -0.000461739 0.000203822 0.000329360 11 8 -0.001942169 0.000046807 0.000650708 12 8 0.001405448 -0.000541760 -0.000520166 13 8 0.000305096 0.000577251 -0.000150823 14 8 -0.000126515 0.000190774 -0.000000755 15 6 0.000614162 0.000814601 -0.000265554 16 1 0.000013260 0.000110055 -0.000035793 17 1 0.000096920 0.000048805 -0.000022300 18 1 0.000076324 0.000085890 -0.000027225 19 6 -0.000328364 0.000349491 -0.000248428 20 1 -0.000045948 0.000028290 -0.000027723 21 1 -0.000031049 0.000053166 -0.000029822 22 1 -0.000034551 0.000000985 -0.000011786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942169 RMS 0.000411911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006721182 at pt 36 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.05029 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374067 1.646085 -0.070568 2 6 0 0.600672 0.543530 -0.794180 3 6 0 -2.054927 1.677341 0.110302 4 6 0 -0.925435 2.338021 -0.171390 5 1 0 1.079278 2.031206 0.673905 6 1 0 -0.098352 0.207453 -1.576366 7 1 0 -3.052309 2.112873 0.056754 8 1 0 -0.909529 3.389576 -0.464560 9 6 0 1.665280 -0.441137 -0.537816 10 6 0 -1.995241 0.259517 0.566147 11 8 0 -1.670264 -0.163078 1.649838 12 8 0 1.600344 -1.625799 -0.784511 13 8 0 -2.340055 -0.570747 -0.475143 14 8 0 2.759590 0.109530 0.089483 15 6 0 3.779138 -0.833497 0.525843 16 1 0 4.632113 -0.183779 0.744814 17 1 0 3.413411 -1.347948 1.420036 18 1 0 4.002533 -1.551315 -0.271430 19 6 0 -2.141609 -1.997956 -0.258260 20 1 0 -2.460971 -2.285814 0.748789 21 1 0 -2.766816 -2.451242 -1.033486 22 1 0 -1.076384 -2.215831 -0.410745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338131 0.000000 3 C 2.435919 3.025860 0.000000 4 C 1.475685 2.436611 1.338507 0.000000 5 H 1.095391 2.144182 3.204078 2.197165 0.000000 6 H 2.135479 1.101543 2.972138 2.682787 3.126757 7 H 3.460369 4.065858 1.089645 2.150892 4.178225 8 H 2.200593 3.238725 2.138727 1.091773 2.663949 9 C 2.498410 1.472644 4.329890 3.817040 2.814986 10 C 2.818084 2.944473 1.490498 2.451250 3.550093 11 O 3.226788 3.410231 2.430079 3.182317 3.650659 12 O 3.566328 2.388603 5.007238 4.739973 3.971419 13 O 3.527674 3.160898 2.340501 3.248746 4.447731 14 O 2.842066 2.372792 5.063402 4.314352 2.618747 15 C 4.254238 3.706927 6.365006 5.716439 3.939250 16 H 4.705763 4.376071 6.970142 6.171325 4.187341 17 H 4.519264 4.048697 6.385179 5.911395 4.174155 18 H 4.840401 4.029181 6.874792 6.278679 4.719484 19 C 4.432030 3.777097 3.694748 4.504145 5.241869 20 H 4.916159 4.445178 4.034742 4.958271 5.583515 21 H 5.251708 4.512859 4.342837 5.202973 6.148167 22 H 4.139315 3.251710 4.047942 4.562636 4.884739 6 7 8 9 10 6 H 0.000000 7 H 3.876025 0.000000 8 H 3.466991 2.548185 0.000000 9 C 2.147010 5.397419 4.616207 0.000000 10 C 2.862038 2.193583 3.469640 3.887037 0.000000 11 O 3.607852 3.102889 4.203659 3.998624 1.207718 12 O 2.621720 6.027652 5.617456 1.211816 4.278659 13 O 2.616012 2.827019 4.210781 4.007921 1.375689 14 O 3.309452 6.147571 4.952585 1.376318 4.781016 15 C 4.531864 7.454516 6.387397 2.398690 5.877053 16 H 5.283771 8.049745 6.703824 3.242449 6.644566 17 H 4.871363 7.459314 6.684583 2.776951 5.706714 18 H 4.649019 7.956430 6.969796 2.601194 6.320912 19 C 3.282701 4.222265 5.530468 4.122406 2.407748 20 H 4.147854 4.491887 6.007432 4.699376 2.594026 21 H 3.805794 4.701199 6.155350 4.891797 3.240735 22 H 2.861385 4.781268 5.608148 3.268395 2.815309 11 12 13 14 15 11 O 0.000000 12 O 4.331569 0.000000 13 O 2.265030 4.090916 0.000000 14 O 4.704532 2.262539 5.175708 0.000000 15 C 5.604356 2.663065 6.206089 1.455743 0.000000 16 H 6.367060 3.689157 7.088665 2.005451 1.094372 17 H 5.224986 2.867829 6.107219 2.078965 1.094530 18 H 6.148097 2.457501 6.421171 2.105604 1.095815 19 C 2.688825 3.797059 1.457170 5.346416 6.084901 20 H 2.437851 4.391004 2.110471 5.781575 6.410764 21 H 3.693013 4.451452 2.007519 6.193526 6.920846 22 H 2.968584 2.766354 2.075407 4.513560 5.134602 16 17 18 19 20 16 H 0.000000 17 H 1.815613 0.000000 18 H 1.816391 1.802631 0.000000 19 C 7.083834 5.839301 6.160369 0.000000 20 H 7.398001 5.986530 6.584620 1.094990 0.000000 21 H 7.940270 6.740344 6.871294 1.094224 1.815877 22 H 6.168590 4.925774 5.124099 1.097919 1.807346 21 22 21 H 0.000000 22 H 1.816805 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4235433 0.6015013 0.4898998 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4870611599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000130 0.000230 -0.000097 Rot= 1.000000 0.000025 -0.000041 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219418297240 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.52D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.41D-07 Max=5.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.24D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.99D-08 Max=1.78D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.22D-09 Max=1.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163313 -0.000456831 -0.000294916 2 6 -0.000342281 -0.000934863 0.000325329 3 6 0.000104967 0.000235345 0.000326682 4 6 0.000270955 -0.000211256 0.000023549 5 1 0.000050478 -0.000006488 -0.000102721 6 1 -0.000062851 -0.000123800 0.000109937 7 1 0.000026925 0.000053544 0.000049114 8 1 0.000042758 -0.000018501 -0.000000349 9 6 0.000222058 -0.000459255 -0.000074730 10 6 -0.000455021 0.000197401 0.000319495 11 8 -0.001929707 0.000051084 0.000628716 12 8 0.001377095 -0.000513805 -0.000515376 13 8 0.000311716 0.000556115 -0.000145582 14 8 -0.000116425 0.000181891 0.000003831 15 6 0.000606322 0.000795242 -0.000272974 16 1 0.000013203 0.000107185 -0.000036271 17 1 0.000096155 0.000047433 -0.000023298 18 1 0.000074446 0.000084555 -0.000028363 19 6 -0.000338894 0.000335735 -0.000228663 20 1 -0.000047920 0.000028507 -0.000026202 21 1 -0.000031489 0.000051884 -0.000028259 22 1 -0.000035804 -0.000001123 -0.000008949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929707 RMS 0.000404559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006793106 at pt 36 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.22376 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375373 1.642405 -0.072936 2 6 0 0.597926 0.535712 -0.791501 3 6 0 -2.054083 1.679278 0.112984 4 6 0 -0.923135 2.336285 -0.171218 5 1 0 1.085299 2.031382 0.665134 6 1 0 -0.105934 0.194471 -1.567173 7 1 0 -3.050086 2.118346 0.061575 8 1 0 -0.905249 3.387850 -0.464616 9 6 0 1.667181 -0.444775 -0.538382 10 6 0 -1.999102 0.261266 0.568571 11 8 0 -1.682315 -0.162831 1.654002 12 8 0 1.608925 -1.629148 -0.787791 13 8 0 -2.338106 -0.567317 -0.476134 14 8 0 2.758882 0.110733 0.089528 15 6 0 3.784225 -0.826937 0.523512 16 1 0 4.634132 -0.172796 0.741283 17 1 0 3.422836 -1.343684 1.418141 18 1 0 4.010087 -1.543224 -0.274453 19 6 0 -2.144500 -1.995204 -0.260084 20 1 0 -2.465902 -2.283072 0.746349 21 1 0 -2.770116 -2.446160 -1.036365 22 1 0 -1.079822 -2.216092 -0.411522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338146 0.000000 3 C 2.436839 3.026382 0.000000 4 C 1.475551 2.437302 1.338459 0.000000 5 H 1.095465 2.143909 3.206955 2.196874 0.000000 6 H 2.135629 1.101604 2.970330 2.684003 3.126735 7 H 3.460980 4.066996 1.089700 2.150723 4.180102 8 H 2.199997 3.240537 2.138377 1.091875 2.660568 9 C 2.498345 1.472661 4.334015 3.818225 2.813964 10 C 2.820852 2.944430 1.490417 2.451672 3.557550 11 O 3.236552 3.415838 2.430291 3.186434 3.667713 12 O 3.568715 2.389299 5.017440 4.745118 3.972991 13 O 3.522557 3.152208 2.339855 3.244383 4.446958 14 O 2.837873 2.372034 5.062165 4.310257 2.611723 15 C 4.251314 3.706558 6.366748 5.713830 3.933732 16 H 4.700525 4.375199 6.968297 6.165335 4.178328 17 H 4.519631 4.049045 6.390491 5.912334 4.173988 18 H 4.837353 4.028915 6.878138 6.276776 4.713281 19 C 4.429107 3.769462 3.694479 4.501270 5.244142 20 H 4.914615 4.438194 4.033728 4.955857 5.588572 21 H 5.247729 4.505023 4.341998 5.199192 6.148797 22 H 4.137660 3.245250 4.049469 4.561407 4.887532 6 7 8 9 10 6 H 0.000000 7 H 3.875841 0.000000 8 H 3.471629 2.547321 0.000000 9 C 2.147321 5.402050 4.616477 0.000000 10 C 2.854811 2.193253 3.469801 3.894287 0.000000 11 O 3.603972 3.100062 4.207102 4.013124 1.207631 12 O 2.621786 6.039165 5.621013 1.211750 4.293161 13 O 2.598707 2.829988 4.206728 4.007645 1.375821 14 O 3.310413 6.146169 4.946962 1.376469 4.784407 15 C 4.532943 7.456264 6.382162 2.399070 5.884987 16 H 5.285081 8.047269 6.694561 3.242578 6.649664 17 H 4.871369 7.464894 6.683151 2.778190 5.717958 18 H 4.651058 7.960279 6.965069 2.601049 6.330657 19 C 3.264799 4.224316 5.527644 4.124342 2.408208 20 H 4.130381 4.492512 6.005117 4.702366 2.592906 21 H 3.788477 4.703038 6.151447 4.893173 3.240438 22 H 2.845136 4.784675 5.606912 3.271037 2.818326 11 12 13 14 15 11 O 0.000000 12 O 4.352551 0.000000 13 O 2.265205 4.099227 0.000000 14 O 4.716635 2.262581 5.172911 0.000000 15 C 5.621575 2.663642 6.208835 1.455643 0.000000 16 H 6.382058 3.689296 7.088713 2.005427 1.094380 17 H 5.245247 2.870174 6.113876 2.078792 1.094527 18 H 6.166674 2.456924 6.425933 2.105604 1.095824 19 C 2.689783 3.807974 1.457060 5.347929 6.093328 20 H 2.435830 4.402886 2.110595 5.784468 6.421375 21 H 3.692558 4.461535 2.007621 6.194768 6.929248 22 H 2.974101 2.777667 2.075070 4.516725 5.144219 16 17 18 19 20 16 H 0.000000 17 H 1.815586 0.000000 18 H 1.816377 1.802652 0.000000 19 C 7.090399 5.851166 6.171177 0.000000 20 H 7.407008 6.000915 6.597563 1.095022 0.000000 21 H 7.946767 6.752237 6.882365 1.094244 1.815823 22 H 6.176834 4.937883 5.136020 1.097845 1.807310 21 22 21 H 0.000000 22 H 1.816715 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4246189 0.6000472 0.4891858 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3972640650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000127 0.000227 -0.000096 Rot= 1.000000 0.000026 -0.000042 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219576145653 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.42D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.37D-07 Max=5.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.23D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.98D-08 Max=1.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.21D-09 Max=1.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160979 -0.000448321 -0.000282261 2 6 -0.000321568 -0.000906724 0.000323523 3 6 0.000105821 0.000226194 0.000313704 4 6 0.000267046 -0.000209730 0.000023286 5 1 0.000048484 -0.000007309 -0.000099504 6 1 -0.000059029 -0.000119492 0.000107347 7 1 0.000026839 0.000052028 0.000047031 8 1 0.000041979 -0.000018398 -0.000000308 9 6 0.000223508 -0.000444382 -0.000071228 10 6 -0.000448912 0.000191079 0.000309937 11 8 -0.001916369 0.000055739 0.000606764 12 8 0.001348736 -0.000486091 -0.000510155 13 8 0.000315670 0.000534902 -0.000139266 14 8 -0.000105188 0.000173141 0.000008111 15 6 0.000598773 0.000775495 -0.000279664 16 1 0.000013196 0.000104273 -0.000036643 17 1 0.000095340 0.000046045 -0.000024251 18 1 0.000072614 0.000083161 -0.000029411 19 6 -0.000349210 0.000322205 -0.000209323 20 1 -0.000049824 0.000028653 -0.000024758 21 1 -0.000031850 0.000050597 -0.000026763 22 1 -0.000037034 -0.000003064 -0.000006169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916369 RMS 0.000397141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006841681 at pt 36 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.39723 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376686 1.638717 -0.075241 2 6 0 0.595304 0.527985 -0.788791 3 6 0 -2.053216 1.681178 0.115607 4 6 0 -0.920823 2.334524 -0.171045 5 1 0 1.091210 2.031454 0.656486 6 1 0 -0.113241 0.181689 -1.558014 7 1 0 -3.047822 2.123774 0.066279 8 1 0 -0.900963 3.386097 -0.464671 9 6 0 1.669135 -0.448358 -0.538931 10 6 0 -2.002990 0.262999 0.570955 11 8 0 -1.694519 -0.162549 1.658117 12 8 0 1.617496 -1.632386 -0.791101 13 8 0 -2.336101 -0.563954 -0.477105 14 8 0 2.758233 0.111904 0.089599 15 6 0 3.789351 -0.820417 0.521080 16 1 0 4.636188 -0.161894 0.737644 17 1 0 3.432362 -1.339487 1.416125 18 1 0 4.017611 -1.535114 -0.277639 19 6 0 -2.147537 -1.992514 -0.261779 20 1 0 -2.471128 -2.280274 0.744017 21 1 0 -2.773522 -2.441111 -1.039156 22 1 0 -1.083426 -2.216556 -0.412038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338160 0.000000 3 C 2.437755 3.026953 0.000000 4 C 1.475417 2.437998 1.338411 0.000000 5 H 1.095541 2.143634 3.209775 2.196573 0.000000 6 H 2.135784 1.101663 2.968665 2.685251 3.126714 7 H 3.461584 4.068176 1.089756 2.150550 4.181920 8 H 2.199404 3.242325 2.138027 1.091978 2.657217 9 C 2.498262 1.472680 4.338114 3.819379 2.812914 10 C 2.823656 2.944531 1.490334 2.452115 3.564944 11 O 3.246380 3.421620 2.430500 3.190582 3.684726 12 O 3.571020 2.389997 5.027519 4.750148 3.974444 13 O 3.517452 3.143663 2.339219 3.240040 4.446080 14 O 2.833743 2.371277 5.060962 4.306208 2.604803 15 C 4.248437 3.706195 6.368514 5.711254 3.928291 16 H 4.695353 4.374320 6.966488 6.159398 4.169440 17 H 4.520069 4.049445 6.395883 5.913348 4.173882 18 H 4.834305 4.028627 6.881433 6.274838 4.707104 19 C 4.426323 3.762158 3.694229 4.498480 5.246428 20 H 4.913219 4.431571 4.032697 4.953498 5.593649 21 H 5.243849 4.497467 4.341150 5.195460 6.149406 22 H 4.136241 3.239226 4.051077 4.560356 4.890437 6 7 8 9 10 6 H 0.000000 7 H 3.875795 0.000000 8 H 3.476224 2.546443 0.000000 9 C 2.147639 5.406647 4.616704 0.000000 10 C 2.847854 2.192910 3.469975 3.901587 0.000000 11 O 3.600338 3.097201 4.210564 4.027763 1.207546 12 O 2.621922 6.050540 5.624443 1.211684 4.307621 13 O 2.581754 2.832966 4.202698 4.007381 1.375952 14 O 3.311323 6.144790 4.941383 1.376618 4.787879 15 C 4.533991 7.458019 6.376951 2.399451 5.893004 16 H 5.286319 8.044813 6.685345 3.242701 6.654848 17 H 4.871425 7.470546 6.681784 2.779447 5.729339 18 H 4.653033 7.964050 6.960292 2.600895 6.340423 19 C 3.247421 4.226342 5.524904 4.126526 2.408668 20 H 4.113422 4.493055 6.002841 4.705705 2.591783 21 H 3.771656 4.704828 6.147590 4.894742 3.240122 22 H 2.829505 4.788121 5.605870 3.274022 2.821359 11 12 13 14 15 11 O 0.000000 12 O 4.373617 0.000000 13 O 2.265375 4.107441 0.000000 14 O 4.728909 2.262623 5.170124 0.000000 15 C 5.639013 2.664220 6.211546 1.455542 0.000000 16 H 6.397274 3.689432 7.088729 2.005403 1.094388 17 H 5.265800 2.872521 6.120534 2.078619 1.094523 18 H 6.185428 2.456351 6.430599 2.105603 1.095832 19 C 2.690724 3.819076 1.456951 5.349637 6.101911 20 H 2.433815 4.415110 2.110717 5.787659 6.432300 21 H 3.692069 4.471757 2.007725 6.196152 6.937744 22 H 2.979583 2.789251 2.074734 4.520145 5.154015 16 17 18 19 20 16 H 0.000000 17 H 1.815560 0.000000 18 H 1.816362 1.802671 0.000000 19 C 7.097108 5.863197 6.182112 0.000000 20 H 7.416301 6.015647 6.610808 1.095054 0.000000 21 H 7.953343 6.764243 6.893492 1.094264 1.815770 22 H 6.185256 4.950129 5.148107 1.097772 1.807274 21 22 21 H 0.000000 22 H 1.816625 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4257010 0.5985808 0.4884546 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3057616556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000125 0.000224 -0.000096 Rot= 1.000000 0.000026 -0.000043 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219730889063 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.44D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.34D-07 Max=5.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.23D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.75D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=1.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158267 -0.000440331 -0.000268795 2 6 -0.000299854 -0.000877996 0.000319929 3 6 0.000106127 0.000217049 0.000300685 4 6 0.000262873 -0.000208564 0.000022940 5 1 0.000046435 -0.000008224 -0.000095880 6 1 -0.000055121 -0.000115087 0.000104285 7 1 0.000026701 0.000050522 0.000044914 8 1 0.000041213 -0.000018342 -0.000000319 9 6 0.000225597 -0.000429239 -0.000068185 10 6 -0.000443334 0.000184823 0.000300649 11 8 -0.001902080 0.000060760 0.000584814 12 8 0.001320386 -0.000458658 -0.000504518 13 8 0.000317059 0.000513596 -0.000132011 14 8 -0.000092868 0.000164571 0.000012034 15 6 0.000591468 0.000755388 -0.000285612 16 1 0.000013235 0.000101321 -0.000036904 17 1 0.000094466 0.000044643 -0.000025155 18 1 0.000070825 0.000081709 -0.000030363 19 6 -0.000359346 0.000308868 -0.000190362 20 1 -0.000051658 0.000028737 -0.000023381 21 1 -0.000032145 0.000049298 -0.000025323 22 1 -0.000038247 -0.000004844 -0.000003442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902080 RMS 0.000389657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006868720 at pt 36 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.57070 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378004 1.635017 -0.077475 2 6 0 0.592818 0.520356 -0.786061 3 6 0 -2.052330 1.683038 0.118169 4 6 0 -0.918501 2.332735 -0.170871 5 1 0 1.096996 2.031402 0.647996 6 1 0 -0.120247 0.169126 -1.548925 7 1 0 -3.045522 2.129159 0.070858 8 1 0 -0.896667 3.384310 -0.464729 9 6 0 1.671148 -0.451882 -0.539468 10 6 0 -2.006913 0.264717 0.573301 11 8 0 -1.706878 -0.162232 1.662181 12 8 0 1.626060 -1.635510 -0.794441 13 8 0 -2.334054 -0.560659 -0.478048 14 8 0 2.757654 0.113044 0.089696 15 6 0 3.794522 -0.813938 0.518548 16 1 0 4.638287 -0.151076 0.733904 17 1 0 3.441991 -1.335358 1.413989 18 1 0 4.025112 -1.526988 -0.280986 19 6 0 -2.150725 -1.989885 -0.263345 20 1 0 -2.476658 -2.277424 0.741793 21 1 0 -2.777033 -2.436097 -1.041862 22 1 0 -1.087203 -2.217215 -0.412286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338174 0.000000 3 C 2.438668 3.027585 0.000000 4 C 1.475282 2.438701 1.338363 0.000000 5 H 1.095618 2.143356 3.212526 2.196264 0.000000 6 H 2.135944 1.101720 2.967166 2.686530 3.126694 7 H 3.462182 4.069407 1.089814 2.150370 4.183671 8 H 2.198813 3.244079 2.137674 1.092080 2.653905 9 C 2.498161 1.472702 4.342195 3.820503 2.811836 10 C 2.826492 2.944795 1.490249 2.452576 3.572254 11 O 3.256261 3.427597 2.430705 3.194757 3.701663 12 O 3.573238 2.390694 5.037476 4.755060 3.975773 13 O 3.512365 3.135290 2.338593 3.235718 4.445093 14 O 2.829679 2.370521 5.059806 4.302213 2.597995 15 C 4.245612 3.705840 6.370311 5.708716 3.922928 16 H 4.690253 4.373435 6.964729 6.153522 4.160689 17 H 4.520576 4.049899 6.401361 5.914438 4.173825 18 H 4.831261 4.028319 6.884684 6.272869 4.700958 19 C 4.423679 3.755206 3.693995 4.495772 5.248712 20 H 4.911974 4.425336 4.031653 4.951199 5.598730 21 H 5.240064 4.490206 4.340292 5.191774 6.149981 22 H 4.135048 3.233648 4.052755 4.559472 4.893431 6 7 8 9 10 6 H 0.000000 7 H 3.875907 0.000000 8 H 3.480763 2.545552 0.000000 9 C 2.147965 5.411215 4.616885 0.000000 10 C 2.841212 2.192556 3.470160 3.908952 0.000000 11 O 3.596998 3.094309 4.214041 4.042551 1.207462 12 O 2.622127 6.061778 5.627739 1.211618 4.322045 13 O 2.565210 2.835948 4.198694 4.007149 1.376082 14 O 3.312181 6.143446 4.935852 1.376766 4.791448 15 C 4.535006 7.459788 6.371764 2.399833 5.901113 16 H 5.287484 8.042389 6.676181 3.242819 6.660132 17 H 4.871537 7.476276 6.680479 2.780721 5.740866 18 H 4.654941 7.967751 6.955466 2.600732 6.350223 19 C 3.230617 4.228342 5.522245 4.128973 2.409126 20 H 4.097032 4.493521 6.000608 4.709409 2.590663 21 H 3.755371 4.706569 6.143776 4.896512 3.239789 22 H 2.814530 4.791598 5.605010 3.277359 2.824400 11 12 13 14 15 11 O 0.000000 12 O 4.394772 0.000000 13 O 2.265540 4.115569 0.000000 14 O 4.741364 2.262663 5.167368 0.000000 15 C 5.656679 2.664798 6.214241 1.455440 0.000000 16 H 6.412717 3.689565 7.088732 2.005378 1.094397 17 H 5.286651 2.874867 6.127206 2.078446 1.094519 18 H 6.204366 2.455781 6.435185 2.105601 1.095840 19 C 2.691648 3.830372 1.456844 5.351555 6.110660 20 H 2.431813 4.427682 2.110837 5.791165 6.443549 21 H 3.691550 4.482119 2.007831 6.197686 6.946338 22 H 2.985024 2.801111 2.074401 4.523829 5.163998 16 17 18 19 20 16 H 0.000000 17 H 1.815534 0.000000 18 H 1.816348 1.802690 0.000000 19 C 7.103971 5.875400 6.193186 0.000000 20 H 7.425891 6.030733 6.624367 1.095086 0.000000 21 H 7.960002 6.776363 6.904679 1.094284 1.815717 22 H 6.193861 4.962515 5.160370 1.097698 1.807238 21 22 21 H 0.000000 22 H 1.816536 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4267915 0.5970993 0.4877047 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2122780506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000122 0.000221 -0.000095 Rot= 1.000000 0.000027 -0.000044 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219882495635 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.30D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.22D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.96D-08 Max=1.73D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155240 -0.000432763 -0.000254521 2 6 -0.000277336 -0.000848767 0.000314675 3 6 0.000105929 0.000207894 0.000287607 4 6 0.000258470 -0.000207696 0.000022587 5 1 0.000044359 -0.000009209 -0.000091885 6 1 -0.000051168 -0.000110612 0.000100805 7 1 0.000026514 0.000049019 0.000042758 8 1 0.000040462 -0.000018324 -0.000000365 9 6 0.000228278 -0.000413839 -0.000065588 10 6 -0.000438224 0.000178646 0.000291528 11 8 -0.001886761 0.000066111 0.000562873 12 8 0.001292075 -0.000431572 -0.000498482 13 8 0.000316011 0.000492187 -0.000123933 14 8 -0.000079557 0.000156219 0.000015553 15 6 0.000584360 0.000734955 -0.000290807 16 1 0.000013316 0.000098334 -0.000037057 17 1 0.000093530 0.000043228 -0.000026009 18 1 0.000069079 0.000080204 -0.000031219 19 6 -0.000369329 0.000295715 -0.000171754 20 1 -0.000053420 0.000028765 -0.000022067 21 1 -0.000032382 0.000047983 -0.000023928 22 1 -0.000039445 -0.000006477 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886761 RMS 0.000382115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006875135 at pt 36 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.74418 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379324 1.631298 -0.079629 2 6 0 0.590479 0.512833 -0.783326 3 6 0 -2.051428 1.684858 0.120667 4 6 0 -0.916170 2.330913 -0.170695 5 1 0 1.102643 2.031207 0.639700 6 1 0 -0.126929 0.156803 -1.539944 7 1 0 -3.043188 2.134499 0.075303 8 1 0 -0.892360 3.382484 -0.464795 9 6 0 1.673229 -0.455344 -0.539997 10 6 0 -2.010875 0.266420 0.575609 11 8 0 -1.719394 -0.161873 1.666192 12 8 0 1.634618 -1.638518 -0.797810 13 8 0 -2.331978 -0.557436 -0.478957 14 8 0 2.757153 0.114153 0.089816 15 6 0 3.799741 -0.807505 0.515919 16 1 0 4.640434 -0.140349 0.730070 17 1 0 3.451720 -1.331300 1.411733 18 1 0 4.032592 -1.518849 -0.284490 19 6 0 -2.154072 -1.987318 -0.264778 20 1 0 -2.482498 -2.274527 0.739676 21 1 0 -2.780649 -2.431119 -1.044484 22 1 0 -1.091158 -2.218065 -0.412261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338186 0.000000 3 C 2.439578 3.028287 0.000000 4 C 1.475147 2.439411 1.338316 0.000000 5 H 1.095696 2.143076 3.215200 2.195944 0.000000 6 H 2.136107 1.101773 2.965852 2.687843 3.126674 7 H 3.462774 4.070698 1.089873 2.150186 4.185347 8 H 2.198223 3.245793 2.137320 1.092183 2.650640 9 C 2.498040 1.472726 4.346263 3.821596 2.810728 10 C 2.829360 2.945245 1.490162 2.453055 3.579465 11 O 3.266186 3.433786 2.430907 3.198954 3.718492 12 O 3.575367 2.391390 5.047312 4.759850 3.976973 13 O 3.507303 3.127118 2.337977 3.231423 4.443994 14 O 2.825688 2.369768 5.058707 4.298278 2.591307 15 C 4.242840 3.705494 6.372148 5.706218 3.917646 16 H 4.685233 4.372545 6.963029 6.147712 4.152083 17 H 4.521147 4.050408 6.406926 5.915602 4.173806 18 H 4.828226 4.027991 6.887902 6.270874 4.694852 19 C 4.421171 3.748627 3.693776 4.493147 5.250982 20 H 4.910881 4.419513 4.030598 4.948963 5.603800 21 H 5.236373 4.483253 4.339424 5.188134 6.150511 22 H 4.134073 3.228529 4.054496 4.558747 4.896499 6 7 8 9 10 6 H 0.000000 7 H 3.876193 0.000000 8 H 3.485233 2.544648 0.000000 9 C 2.148298 5.415761 4.617015 0.000000 10 C 2.834931 2.192190 3.470356 3.916393 0.000000 11 O 3.593996 3.091388 4.217530 4.057497 1.207381 12 O 2.622401 6.072879 5.630895 1.211552 4.336437 13 O 2.549131 2.838932 4.194719 4.006972 1.376211 14 O 3.312985 6.142147 4.930368 1.376911 4.795130 15 C 4.535989 7.461582 6.366602 2.400214 5.909326 16 H 5.288574 8.040007 6.667074 3.242931 6.665525 17 H 4.871712 7.482088 6.679233 2.782010 5.752543 18 H 4.656779 7.971391 6.950592 2.600562 6.360067 19 C 3.214437 4.230314 5.519664 4.131696 2.409583 20 H 4.081266 4.493915 5.998422 4.713497 2.589548 21 H 3.739658 4.708260 6.140004 4.898491 3.239440 22 H 2.800251 4.795097 5.604323 3.281057 2.827443 11 12 13 14 15 11 O 0.000000 12 O 4.416015 0.000000 13 O 2.265700 4.123626 0.000000 14 O 4.754012 2.262702 5.164667 0.000000 15 C 5.674577 2.665374 6.216935 1.455337 0.000000 16 H 6.428391 3.689696 7.088740 2.005353 1.094405 17 H 5.307800 2.877207 6.133900 2.078274 1.094515 18 H 6.223495 2.455218 6.439711 2.105599 1.095848 19 C 2.692553 3.841869 1.456738 5.353695 6.119586 20 H 2.429828 4.440610 2.110954 5.795003 6.455133 21 H 3.691003 4.492622 2.007938 6.199379 6.955035 22 H 2.990414 2.813251 2.074071 4.527784 5.174175 16 17 18 19 20 16 H 0.000000 17 H 1.815508 0.000000 18 H 1.816333 1.802709 0.000000 19 C 7.111000 5.887780 6.204406 0.000000 20 H 7.435789 6.046179 6.638250 1.095117 0.000000 21 H 7.966752 6.788595 6.915929 1.094303 1.815666 22 H 6.202658 4.975043 5.172818 1.097625 1.807200 21 22 21 H 0.000000 22 H 1.816446 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4278926 0.5956001 0.4869347 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1165466028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000120 0.000218 -0.000095 Rot= 1.000000 0.000027 -0.000044 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220030941181 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.26D-07 Max=5.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.21D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.95D-08 Max=1.72D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151976 -0.000425517 -0.000239488 2 6 -0.000254231 -0.000819158 0.000307955 3 6 0.000105273 0.000198731 0.000274460 4 6 0.000253871 -0.000207060 0.000022288 5 1 0.000042274 -0.000010234 -0.000087556 6 1 -0.000047207 -0.000106098 0.000096967 7 1 0.000026280 0.000047520 0.000040563 8 1 0.000039723 -0.000018336 -0.000000434 9 6 0.000231465 -0.000398236 -0.000063418 10 6 -0.000433508 0.000172536 0.000282528 11 8 -0.001870337 0.000071766 0.000540925 12 8 0.001263842 -0.000404883 -0.000492074 13 8 0.000312675 0.000470683 -0.000115179 14 8 -0.000065356 0.000148129 0.000018626 15 6 0.000577401 0.000714235 -0.000295253 16 1 0.000013436 0.000095318 -0.000037101 17 1 0.000092523 0.000041803 -0.000026808 18 1 0.000067373 0.000078646 -0.000031977 19 6 -0.000379162 0.000282732 -0.000153485 20 1 -0.000055109 0.000028745 -0.000020811 21 1 -0.000032570 0.000046648 -0.000022569 22 1 -0.000040631 -0.000007970 0.000001838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870337 RMS 0.000374529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006864349 at pt 36 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.91765 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380646 1.627557 -0.081692 2 6 0 0.588298 0.505423 -0.780595 3 6 0 -2.050514 1.686636 0.123098 4 6 0 -0.913831 2.329055 -0.170517 5 1 0 1.108137 2.030857 0.631633 6 1 0 -0.133266 0.144735 -1.531104 7 1 0 -3.040824 2.139793 0.079605 8 1 0 -0.888039 3.380616 -0.464871 9 6 0 1.675383 -0.458740 -0.540519 10 6 0 -2.014882 0.268108 0.577878 11 8 0 -1.732068 -0.161470 1.670149 12 8 0 1.643172 -1.641407 -0.801208 13 8 0 -2.329887 -0.554288 -0.479828 14 8 0 2.756740 0.115232 0.089958 15 6 0 3.805012 -0.801122 0.513194 16 1 0 4.642635 -0.129720 0.726148 17 1 0 3.461549 -1.327317 1.409355 18 1 0 4.040057 -1.510702 -0.288149 19 6 0 -2.157581 -1.984813 -0.266078 20 1 0 -2.488654 -2.271585 0.737667 21 1 0 -2.784369 -2.426180 -1.047022 22 1 0 -1.095297 -2.219099 -0.411959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338197 0.000000 3 C 2.440485 3.029068 0.000000 4 C 1.475012 2.440127 1.338268 0.000000 5 H 1.095776 2.142794 3.217790 2.195614 0.000000 6 H 2.136273 1.101823 2.964740 2.689188 3.126654 7 H 3.463360 4.072056 1.089934 2.149996 4.186942 8 H 2.197636 3.247459 2.136966 1.092286 2.647431 9 C 2.497899 1.472753 4.350326 3.822660 2.809590 10 C 2.832259 2.945898 1.490073 2.453551 3.586561 11 O 3.276145 3.440202 2.431105 3.203167 3.735181 12 O 3.577402 2.392084 5.057028 4.764516 3.978042 13 O 3.502277 3.119174 2.337372 3.227159 4.442783 14 O 2.821775 2.369019 5.057677 4.294409 2.584747 15 C 4.240124 3.705159 6.374033 5.703766 3.912450 16 H 4.680297 4.371651 6.961398 6.141979 4.143634 17 H 4.521777 4.050974 6.412582 5.916841 4.173815 18 H 4.825203 4.027642 6.891092 6.268858 4.688794 19 C 4.418802 3.742439 3.693570 4.490602 5.253228 20 H 4.909943 4.414128 4.029538 4.946792 5.608846 21 H 5.232778 4.476624 4.338546 5.184538 6.150989 22 H 4.133309 3.223880 4.056291 4.558172 4.899625 6 7 8 9 10 6 H 0.000000 7 H 3.876665 0.000000 8 H 3.489622 2.543733 0.000000 9 C 2.148639 5.420289 4.617089 0.000000 10 C 2.829047 2.191812 3.470563 3.923923 0.000000 11 O 3.591372 3.088443 4.221027 4.072609 1.207301 12 O 2.622744 6.083841 5.633904 1.211486 4.350803 13 O 2.533566 2.841912 4.190777 4.006869 1.376338 14 O 3.313736 6.140904 4.924935 1.377054 4.798938 15 C 4.536941 7.463408 6.361468 2.400596 5.917652 16 H 5.289588 8.037677 6.658029 3.243037 6.671040 17 H 4.871953 7.487986 6.678044 2.783312 5.764375 18 H 4.658544 7.974975 6.945671 2.600384 6.369965 19 C 3.198924 4.232256 5.517162 4.134710 2.410037 20 H 4.066174 4.494239 5.996285 4.717983 2.588442 21 H 3.724552 4.709901 6.136273 4.900689 3.239074 22 H 2.786701 4.798609 5.603799 3.285127 2.830479 11 12 13 14 15 11 O 0.000000 12 O 4.437349 0.000000 13 O 2.265854 4.131623 0.000000 14 O 4.766861 2.262740 5.162042 0.000000 15 C 5.692711 2.665949 6.219647 1.455235 0.000000 16 H 6.444299 3.689823 7.088773 2.005328 1.094414 17 H 5.329247 2.879537 6.140628 2.078103 1.094510 18 H 6.242819 2.454663 6.444195 2.105595 1.095856 19 C 2.693440 3.853572 1.456633 5.356071 6.128695 20 H 2.427866 4.453902 2.111068 5.799188 6.467061 21 H 3.690430 4.503267 2.008045 6.201241 6.963838 22 H 2.995746 2.825677 2.073744 4.532020 5.184554 16 17 18 19 20 16 H 0.000000 17 H 1.815482 0.000000 18 H 1.816318 1.802726 0.000000 19 C 7.118203 5.900339 6.215785 0.000000 20 H 7.446006 6.061990 6.652466 1.095149 0.000000 21 H 7.973597 6.800939 6.927249 1.094323 1.815616 22 H 6.211655 4.987715 5.185462 1.097551 1.807163 21 22 21 H 0.000000 22 H 1.816357 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4290061 0.5940808 0.4861433 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0183159176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000117 0.000214 -0.000095 Rot= 1.000000 0.000027 -0.000045 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220176211457 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.22D-07 Max=5.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.21D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.95D-08 Max=1.70D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148540 -0.000418487 -0.000223757 2 6 -0.000230764 -0.000789330 0.000299973 3 6 0.000104204 0.000189582 0.000261242 4 6 0.000249112 -0.000206593 0.000022107 5 1 0.000040200 -0.000011274 -0.000082948 6 1 -0.000043278 -0.000101574 0.000092842 7 1 0.000026000 0.000046024 0.000038333 8 1 0.000038996 -0.000018371 -0.000000514 9 6 0.000235055 -0.000382455 -0.000061641 10 6 -0.000429102 0.000166481 0.000273633 11 8 -0.001852751 0.000077698 0.000518944 12 8 0.001235737 -0.000378677 -0.000485329 13 8 0.000307221 0.000449106 -0.000105904 14 8 -0.000050384 0.000140338 0.000021216 15 6 0.000570547 0.000693287 -0.000298955 16 1 0.000013593 0.000092279 -0.000037036 17 1 0.000091445 0.000040370 -0.000027550 18 1 0.000065708 0.000077039 -0.000032636 19 6 -0.000388836 0.000269909 -0.000135556 20 1 -0.000056721 0.000028684 -0.000019608 21 1 -0.000032717 0.000045294 -0.000021242 22 1 -0.000041804 -0.000009331 0.000004386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852751 RMS 0.000366915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006841493 at pt 36 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 15.09112 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381969 1.623790 -0.083655 2 6 0 0.586283 0.498133 -0.777880 3 6 0 -2.049591 1.688371 0.125458 4 6 0 -0.911484 2.327159 -0.170336 5 1 0 1.113469 2.030337 0.623826 6 1 0 -0.139241 0.132939 -1.522435 7 1 0 -3.038433 2.145039 0.083754 8 1 0 -0.883702 3.378701 -0.464957 9 6 0 1.677618 -0.462066 -0.541040 10 6 0 -2.018938 0.269780 0.580109 11 8 0 -1.744898 -0.161018 1.674049 12 8 0 1.651722 -1.644177 -0.804633 13 8 0 -2.327794 -0.551218 -0.480654 14 8 0 2.756423 0.116281 0.090120 15 6 0 3.810339 -0.794791 0.510377 16 1 0 4.644896 -0.119195 0.722146 17 1 0 3.471474 -1.323412 1.406856 18 1 0 4.047510 -1.502551 -0.291960 19 6 0 -2.161259 -1.982372 -0.267241 20 1 0 -2.495132 -2.268601 0.735765 21 1 0 -2.788193 -2.421286 -1.049476 22 1 0 -1.099624 -2.220312 -0.411374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338206 0.000000 3 C 2.441389 3.029937 0.000000 4 C 1.474877 2.440850 1.338220 0.000000 5 H 1.095857 2.142511 3.220289 2.195275 0.000000 6 H 2.136441 1.101868 2.963841 2.690563 3.126634 7 H 3.463940 4.073485 1.089997 2.149801 4.188452 8 H 2.197050 3.249069 2.136610 1.092389 2.644282 9 C 2.497739 1.472782 4.354386 3.823695 2.808425 10 C 2.835186 2.946770 1.489982 2.454064 3.593528 11 O 3.286126 3.446860 2.431298 3.207391 3.751702 12 O 3.579342 2.392774 5.066622 4.769053 3.978978 13 O 3.497297 3.111483 2.336777 3.222931 4.441463 14 O 2.817944 2.368278 5.056726 4.290612 2.578323 15 C 4.237467 3.704834 6.375973 5.701364 3.907343 16 H 4.675452 4.370756 6.959847 6.136328 4.135351 17 H 4.522461 4.051595 6.418330 5.918151 4.173841 18 H 4.822197 4.027276 6.894263 6.266825 4.682794 19 C 4.416573 3.736663 3.693377 4.488139 5.255443 20 H 4.909161 4.409202 4.028474 4.944691 5.613858 21 H 5.229281 4.470332 4.337658 5.180990 6.151411 22 H 4.132752 3.219714 4.058131 4.557740 4.902800 6 7 8 9 10 6 H 0.000000 7 H 3.877332 0.000000 8 H 3.493916 2.542807 0.000000 9 C 2.148987 5.424804 4.617103 0.000000 10 C 2.823593 2.191423 3.470780 3.931551 0.000000 11 O 3.589158 3.085477 4.224526 4.087892 1.207224 12 O 2.623153 6.094665 5.636760 1.211420 4.365144 13 O 2.518560 2.844884 4.186874 4.006859 1.376462 14 O 3.314435 6.139727 4.919553 1.377196 4.802886 15 C 4.537862 7.465272 6.356362 2.400976 5.926098 16 H 5.290527 8.035411 6.649052 3.243137 6.676687 17 H 4.872264 7.493973 6.676908 2.784624 5.776364 18 H 4.660234 7.978513 6.940707 2.600200 6.379925 19 C 3.184119 4.234165 5.514739 4.138028 2.410486 20 H 4.051800 4.494497 5.994202 4.722885 2.587347 21 H 3.710082 4.711491 6.132585 4.903113 3.238693 22 H 2.773912 4.802127 5.603432 3.289577 2.833502 11 12 13 14 15 11 O 0.000000 12 O 4.458773 0.000000 13 O 2.266003 4.139574 0.000000 14 O 4.779918 2.262777 5.159515 0.000000 15 C 5.711083 2.666521 6.222391 1.455132 0.000000 16 H 6.460444 3.689947 7.088848 2.005302 1.094422 17 H 5.350989 2.881851 6.147396 2.077933 1.094506 18 H 6.262340 2.454117 6.448655 2.105590 1.095864 19 C 2.694307 3.865487 1.456530 5.358698 6.137999 20 H 2.425929 4.467565 2.111180 5.803736 6.479343 21 H 3.689833 4.514056 2.008153 6.203281 6.972751 22 H 3.001010 2.838396 2.073421 4.536548 5.195140 16 17 18 19 20 16 H 0.000000 17 H 1.815457 0.000000 18 H 1.816302 1.802743 0.000000 19 C 7.125592 5.913079 6.227332 0.000000 20 H 7.456549 6.078169 6.667025 1.095180 0.000000 21 H 7.980544 6.813393 6.938642 1.094342 1.815567 22 H 6.220858 5.000533 5.198311 1.097478 1.807125 21 22 21 H 0.000000 22 H 1.816268 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4301339 0.5925395 0.4853294 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9173562433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000115 0.000211 -0.000094 Rot= 1.000000 0.000027 -0.000045 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220318303871 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.18D-07 Max=5.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.20D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.94D-08 Max=1.69D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145002 -0.000411582 -0.000207429 2 6 -0.000207185 -0.000759436 0.000290977 3 6 0.000102768 0.000180459 0.000247972 4 6 0.000244227 -0.000206225 0.000022090 5 1 0.000038158 -0.000012303 -0.000078119 6 1 -0.000039417 -0.000097072 0.000088508 7 1 0.000025677 0.000044531 0.000036070 8 1 0.000038277 -0.000018421 -0.000000593 9 6 0.000238950 -0.000366565 -0.000060218 10 6 -0.000424939 0.000160491 0.000264787 11 8 -0.001833943 0.000083861 0.000496946 12 8 0.001207811 -0.000353020 -0.000478281 13 8 0.000299853 0.000427489 -0.000096258 14 8 -0.000034780 0.000132881 0.000023298 15 6 0.000563756 0.000672170 -0.000301929 16 1 0.000013782 0.000089226 -0.000036868 17 1 0.000090291 0.000038932 -0.000028234 18 1 0.000064082 0.000075390 -0.000033197 19 6 -0.000398327 0.000257252 -0.000117989 20 1 -0.000058251 0.000028591 -0.000018457 21 1 -0.000032827 0.000043919 -0.000019942 22 1 -0.000042964 -0.000010569 0.000006867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833943 RMS 0.000359295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006810349 at pt 36 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 15.26459 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383293 1.619994 -0.085508 2 6 0 0.584442 0.490970 -0.775189 3 6 0 -2.048661 1.690060 0.127744 4 6 0 -0.909129 2.325221 -0.170148 5 1 0 1.118631 2.029639 0.616312 6 1 0 -0.144842 0.121428 -1.513964 7 1 0 -3.036018 2.150235 0.087738 8 1 0 -0.879349 3.376737 -0.465053 9 6 0 1.679940 -0.465318 -0.541562 10 6 0 -2.023046 0.271435 0.582299 11 8 0 -1.757883 -0.160514 1.677888 12 8 0 1.660270 -1.646825 -0.808084 13 8 0 -2.325713 -0.548231 -0.481432 14 8 0 2.756210 0.117302 0.090297 15 6 0 3.815724 -0.788518 0.507470 16 1 0 4.647219 -0.108781 0.718073 17 1 0 3.481490 -1.319587 1.404235 18 1 0 4.054955 -1.494402 -0.295918 19 6 0 -2.165112 -1.979997 -0.268264 20 1 0 -2.501939 -2.265576 0.733972 21 1 0 -2.792124 -2.416439 -1.051846 22 1 0 -1.104147 -2.221700 -0.410501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338214 0.000000 3 C 2.442291 3.030897 0.000000 4 C 1.474742 2.441579 1.338171 0.000000 5 H 1.095939 2.142227 3.222693 2.194926 0.000000 6 H 2.136612 1.101909 2.963164 2.691966 3.126613 7 H 3.464513 4.074989 1.090062 2.149600 4.189873 8 H 2.196466 3.250618 2.136254 1.092493 2.641201 9 C 2.497560 1.472815 4.358450 3.824701 2.807232 10 C 2.838141 2.947875 1.489890 2.454593 3.600357 11 O 3.296120 3.453767 2.431486 3.211620 3.768029 12 O 3.581185 2.393460 5.076095 4.773460 3.979782 13 O 3.492372 3.104067 2.336193 3.218747 4.440040 14 O 2.814201 2.367545 5.055863 4.286893 2.572041 15 C 4.234872 3.704522 6.377974 5.699016 3.902329 16 H 4.670704 4.369862 6.958386 6.130768 4.127243 17 H 4.523196 4.052270 6.424171 5.919531 4.173877 18 H 4.819215 4.026892 6.897420 6.264780 4.676861 19 C 4.414487 3.731313 3.693196 4.485758 5.257625 20 H 4.908540 4.404755 4.027410 4.942661 5.618830 21 H 5.225885 4.464389 4.336762 5.177490 6.151777 22 H 4.132398 3.216040 4.060010 4.557444 4.906014 6 7 8 9 10 6 H 0.000000 7 H 3.878196 0.000000 8 H 3.498107 2.541871 0.000000 9 C 2.149340 5.429308 4.617055 0.000000 10 C 2.818594 2.191024 3.471007 3.939286 0.000000 11 O 3.587382 3.082494 4.228021 4.103350 1.207149 12 O 2.623626 6.105348 5.639460 1.211354 4.379464 13 O 2.504149 2.847842 4.183015 4.006961 1.376584 14 O 3.315082 6.138626 4.914226 1.377334 4.806986 15 C 4.538753 7.467182 6.351288 2.401354 5.934673 16 H 5.291392 8.033219 6.640149 3.243231 6.682473 17 H 4.872647 7.500049 6.675823 2.785944 5.788511 18 H 4.661849 7.982008 6.935701 2.600010 6.389957 19 C 3.170054 4.236039 5.512396 4.141662 2.410931 20 H 4.038182 4.494691 5.992175 4.728216 2.586266 21 H 3.696272 4.713030 6.128942 4.905773 3.238299 22 H 2.761910 4.805641 5.603214 3.294418 2.836504 11 12 13 14 15 11 O 0.000000 12 O 4.480283 0.000000 13 O 2.266146 4.147489 0.000000 14 O 4.793189 2.262812 5.157106 0.000000 15 C 5.729691 2.667088 6.225184 1.455030 0.000000 16 H 6.476824 3.690068 7.088985 2.005276 1.094431 17 H 5.373022 2.884144 6.154213 2.077766 1.094502 18 H 6.282057 2.453582 6.453106 2.105585 1.095872 19 C 2.695155 3.877622 1.456429 5.361589 6.147503 20 H 2.424022 4.481604 2.111288 5.808662 6.491985 21 H 3.689213 4.524990 2.008261 6.205509 6.981780 22 H 3.006198 2.851413 2.073102 4.541375 5.205941 16 17 18 19 20 16 H 0.000000 17 H 1.815432 0.000000 18 H 1.816287 1.802759 0.000000 19 C 7.133174 5.926003 6.239054 0.000000 20 H 7.467428 6.094717 6.681934 1.095210 0.000000 21 H 7.987598 6.825954 6.950113 1.094361 1.815520 22 H 6.230275 5.013497 5.211375 1.097405 1.807088 21 22 21 H 0.000000 22 H 1.816180 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4312776 0.5909745 0.4844920 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.8134662976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000113 0.000207 -0.000093 Rot= 1.000000 0.000027 -0.000045 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220457228517 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=1.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.14D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.20D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.93D-08 Max=1.67D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141427 -0.000404717 -0.000190625 2 6 -0.000183742 -0.000729643 0.000281226 3 6 0.000101013 0.000171385 0.000234677 4 6 0.000239246 -0.000205892 0.000022277 5 1 0.000036162 -0.000013296 -0.000073134 6 1 -0.000035658 -0.000092625 0.000084042 7 1 0.000025314 0.000043042 0.000033784 8 1 0.000037567 -0.000018478 -0.000000661 9 6 0.000243043 -0.000350641 -0.000059099 10 6 -0.000420942 0.000154569 0.000255960 11 8 -0.001813875 0.000090208 0.000474944 12 8 0.001180116 -0.000327987 -0.000470975 13 8 0.000290790 0.000405881 -0.000086386 14 8 -0.000018696 0.000125786 0.000024857 15 6 0.000556990 0.000650956 -0.000304199 16 1 0.000013997 0.000086171 -0.000036601 17 1 0.000089063 0.000037493 -0.000028858 18 1 0.000062493 0.000073704 -0.000033663 19 6 -0.000407599 0.000244777 -0.000100815 20 1 -0.000059694 0.000028471 -0.000017359 21 1 -0.000032906 0.000042526 -0.000018667 22 1 -0.000044108 -0.000011691 0.000009274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813875 RMS 0.000351690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006776231 at pt 36 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 15.43806 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384616 1.616168 -0.087243 2 6 0 0.582782 0.483939 -0.772530 3 6 0 -2.047728 1.691702 0.129951 4 6 0 -0.906769 2.323241 -0.169953 5 1 0 1.123615 2.028758 0.609117 6 1 0 -0.150059 0.110211 -1.505713 7 1 0 -3.033582 2.155378 0.091548 8 1 0 -0.874977 3.374722 -0.465159 9 6 0 1.682353 -0.468493 -0.542087 10 6 0 -2.027211 0.273075 0.584446 11 8 0 -1.771017 -0.159955 1.681662 12 8 0 1.668815 -1.649349 -0.811560 13 8 0 -2.323655 -0.545330 -0.482158 14 8 0 2.756110 0.118295 0.090488 15 6 0 3.821169 -0.782306 0.504477 16 1 0 4.649611 -0.098486 0.713937 17 1 0 3.491593 -1.315846 1.401493 18 1 0 4.062393 -1.486259 -0.300018 19 6 0 -2.169145 -1.977688 -0.269146 20 1 0 -2.509078 -2.262514 0.732289 21 1 0 -2.796160 -2.411646 -1.054129 22 1 0 -1.108870 -2.223258 -0.409337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338219 0.000000 3 C 2.443189 3.031953 0.000000 4 C 1.474608 2.442313 1.338122 0.000000 5 H 1.096023 2.141942 3.224999 2.194568 0.000000 6 H 2.136783 1.101946 2.962711 2.693394 3.126592 7 H 3.465082 4.076570 1.090128 2.149394 4.191204 8 H 2.195884 3.252101 2.135897 1.092597 2.638191 9 C 2.497362 1.472850 4.362519 3.825679 2.806016 10 C 2.841123 2.949222 1.489795 2.455136 3.607040 11 O 3.306114 3.460928 2.431668 3.215846 3.784139 12 O 3.582932 2.394141 5.085445 4.777736 3.980457 13 O 3.487516 3.096947 2.335621 3.214614 4.438522 14 O 2.810551 2.366823 5.055099 4.283258 2.565909 15 C 4.232340 3.704224 6.380041 5.696725 3.897413 16 H 4.666059 4.368970 6.957022 6.125307 4.119321 17 H 4.523975 4.052998 6.430104 5.920978 4.173914 18 H 4.816261 4.026493 6.900571 6.262729 4.671006 19 C 4.412549 3.726406 3.693026 4.483461 5.259774 20 H 4.908083 4.400805 4.026348 4.940707 5.623757 21 H 5.222595 4.458807 4.335858 5.174044 6.152090 22 H 4.132244 3.212867 4.061920 4.557281 4.909265 6 7 8 9 10 6 H 0.000000 7 H 3.879259 0.000000 8 H 3.502184 2.540924 0.000000 9 C 2.149699 5.433804 4.616942 0.000000 10 C 2.814070 2.190615 3.471243 3.947134 0.000000 11 O 3.586063 3.079496 4.231508 4.118982 1.207076 12 O 2.624157 6.115888 5.641999 1.211288 4.393763 13 O 2.490364 2.850782 4.179206 4.007192 1.376703 14 O 3.315682 6.137609 4.908956 1.377471 4.811249 15 C 4.539615 7.469143 6.346247 2.401730 5.943381 16 H 5.292186 8.031110 6.631328 3.243320 6.688406 17 H 4.873101 7.506215 6.674784 2.787268 5.800814 18 H 4.663386 7.985468 6.930658 2.599815 6.400063 19 C 3.156758 4.237875 5.510134 4.145624 2.411368 20 H 4.025350 4.494821 5.990208 4.733988 2.585201 21 H 3.683143 4.714515 6.125348 4.908677 3.237891 22 H 2.750716 4.809143 5.603142 3.299659 2.839478 11 12 13 14 15 11 O 0.000000 12 O 4.501876 0.000000 13 O 2.266283 4.155379 0.000000 14 O 4.806676 2.262845 5.154836 0.000000 15 C 5.748533 2.667648 6.228039 1.454929 0.000000 16 H 6.493437 3.690184 7.089199 2.005250 1.094440 17 H 5.395335 2.886408 6.161083 2.077602 1.094497 18 H 6.301969 2.453057 6.457564 2.105579 1.095879 19 C 2.695980 3.889981 1.456330 5.364756 6.157214 20 H 2.422147 4.496024 2.111393 5.813980 6.504994 21 H 3.688575 4.536071 2.008369 6.207935 6.990926 22 H 3.011301 2.864732 2.072787 4.546512 5.216962 16 17 18 19 20 16 H 0.000000 17 H 1.815407 0.000000 18 H 1.816272 1.802774 0.000000 19 C 7.140957 5.939109 6.250961 0.000000 20 H 7.478648 6.111634 6.697198 1.095241 0.000000 21 H 7.994765 6.838618 6.961665 1.094380 1.815473 22 H 6.239912 5.026606 5.224661 1.097333 1.807051 21 22 21 H 0.000000 22 H 1.816093 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4324388 0.5893843 0.4836300 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7064784798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000110 0.000203 -0.000093 Rot= 1.000000 0.000027 -0.000045 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220593008423 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.10D-07 Max=5.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.19D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.92D-08 Max=1.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.77D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137868 -0.000397824 -0.000173490 2 6 -0.000160682 -0.000700120 0.000270990 3 6 0.000098981 0.000162382 0.000221403 4 6 0.000234206 -0.000205530 0.000022693 5 1 0.000034227 -0.000014232 -0.000068062 6 1 -0.000032031 -0.000088261 0.000079521 7 1 0.000024916 0.000041559 0.000031485 8 1 0.000036863 -0.000018532 -0.000000706 9 6 0.000247222 -0.000334762 -0.000058222 10 6 -0.000417040 0.000148735 0.000247127 11 8 -0.001792524 0.000096683 0.000452967 12 8 0.001152704 -0.000303658 -0.000463450 13 8 0.000280271 0.000384339 -0.000076432 14 8 -0.000002299 0.000119081 0.000025888 15 6 0.000550214 0.000629725 -0.000305800 16 1 0.000014234 0.000083123 -0.000036242 17 1 0.000087762 0.000036057 -0.000029421 18 1 0.000060943 0.000071989 -0.000034037 19 6 -0.000416602 0.000232503 -0.000084082 20 1 -0.000061045 0.000028329 -0.000016314 21 1 -0.000032955 0.000041116 -0.000017415 22 1 -0.000045234 -0.000012703 0.000011600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792524 RMS 0.000344125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006743838 at pt 36 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 15.61153 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385940 1.612313 -0.088850 2 6 0 0.581305 0.477045 -0.769909 3 6 0 -2.046793 1.693295 0.132076 4 6 0 -0.904403 2.321218 -0.169746 5 1 0 1.128418 2.027691 0.602265 6 1 0 -0.154890 0.099294 -1.497698 7 1 0 -3.031129 2.160465 0.095172 8 1 0 -0.870587 3.372654 -0.465271 9 6 0 1.684861 -0.471587 -0.542619 10 6 0 -2.031434 0.274697 0.586549 11 8 0 -1.784295 -0.159336 1.685367 12 8 0 1.677357 -1.651748 -0.815060 13 8 0 -2.321632 -0.542520 -0.482829 14 8 0 2.756130 0.119261 0.090689 15 6 0 3.826674 -0.776159 0.501400 16 1 0 4.652073 -0.088318 0.709745 17 1 0 3.501776 -1.312192 1.398631 18 1 0 4.069827 -1.478129 -0.304257 19 6 0 -2.173361 -1.975447 -0.269883 20 1 0 -2.516554 -2.259415 0.730716 21 1 0 -2.800303 -2.406912 -1.056325 22 1 0 -1.113799 -2.224983 -0.407877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338223 0.000000 3 C 2.444086 3.033107 0.000000 4 C 1.474475 2.443051 1.338073 0.000000 5 H 1.096108 2.141658 3.227207 2.194201 0.000000 6 H 2.136955 1.101978 2.962481 2.694841 3.126570 7 H 3.465645 4.078228 1.090196 2.149183 4.192446 8 H 2.195302 3.253513 2.135540 1.092701 2.635257 9 C 2.497147 1.472889 4.366597 3.826628 2.804779 10 C 2.844130 2.950817 1.489698 2.455693 3.613571 11 O 3.316099 3.468346 2.431843 3.220062 3.800013 12 O 3.584583 2.394813 5.094671 4.781880 3.981008 13 O 3.482739 3.090141 2.335061 3.210538 4.436920 14 O 2.806998 2.366115 5.054440 4.279713 2.559935 15 C 4.229875 3.703940 6.382180 5.694495 3.892600 16 H 4.661522 4.368085 6.955764 6.119951 4.111593 17 H 4.524794 4.053774 6.436126 5.922490 4.173948 18 H 4.813341 4.026080 6.903720 6.260678 4.665238 19 C 4.410762 3.721952 3.692866 4.481251 5.261892 20 H 4.907793 4.397364 4.025289 4.938831 5.628641 21 H 5.219418 4.453596 4.334947 5.170654 6.152355 22 H 4.132292 3.210202 4.063856 4.557246 4.912551 6 7 8 9 10 6 H 0.000000 7 H 3.880516 0.000000 8 H 3.506139 2.539968 0.000000 9 C 2.150063 5.438294 4.616762 0.000000 10 C 2.810030 2.190196 3.471487 3.955099 0.000000 11 O 3.585213 3.076489 4.234980 4.134788 1.207006 12 O 2.624743 6.126282 5.644377 1.211223 4.408041 13 O 2.477227 2.853699 4.175455 4.007567 1.376818 14 O 3.316234 6.136684 4.903747 1.377605 4.815683 15 C 4.540448 7.471161 6.341243 2.402104 5.952225 16 H 5.292911 8.029092 6.622595 3.243402 6.694492 17 H 4.873625 7.512469 6.673789 2.788592 5.813269 18 H 4.664847 7.988897 6.925583 2.599616 6.410250 19 C 3.144250 4.239670 5.507956 4.149923 2.411798 20 H 4.013327 4.494890 5.988304 4.740211 2.584153 21 H 3.670707 4.715946 6.121807 4.911830 3.237471 22 H 2.740343 4.812625 5.603211 3.305307 2.842417 11 12 13 14 15 11 O 0.000000 12 O 4.523546 0.000000 13 O 2.266414 4.163253 0.000000 14 O 4.820381 2.262876 5.152722 0.000000 15 C 5.767602 2.668200 6.230968 1.454828 0.000000 16 H 6.510278 3.690296 7.089506 2.005224 1.094448 17 H 5.417918 2.888638 6.168011 2.077440 1.094493 18 H 6.322069 2.452545 6.462043 2.105572 1.095887 19 C 2.696782 3.902567 1.456232 5.368212 6.167138 20 H 2.420308 4.510828 2.111495 5.819701 6.518372 21 H 3.687918 4.547298 2.008477 6.210567 7.000192 22 H 3.016310 2.878358 2.072477 4.551966 5.228207 16 17 18 19 20 16 H 0.000000 17 H 1.815383 0.000000 18 H 1.816256 1.802788 0.000000 19 C 7.148950 5.952397 6.263058 0.000000 20 H 7.490215 6.128917 6.712822 1.095270 0.000000 21 H 8.002050 6.851381 6.973301 1.094398 1.815429 22 H 6.249776 5.039860 5.238177 1.097261 1.807014 21 22 21 H 0.000000 22 H 1.816006 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4336190 0.5877682 0.4827429 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5962638096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000107 0.000199 -0.000091 Rot= 1.000000 0.000027 -0.000045 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220725679050 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.47D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.06D-07 Max=5.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.18D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.91D-08 Max=1.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=1.76D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134385 -0.000390840 -0.000156174 2 6 -0.000138221 -0.000671038 0.000260522 3 6 0.000096727 0.000153494 0.000208190 4 6 0.000229125 -0.000205084 0.000023366 5 1 0.000032366 -0.000015097 -0.000062971 6 1 -0.000028561 -0.000084010 0.000075022 7 1 0.000024484 0.000040084 0.000029181 8 1 0.000036162 -0.000018579 -0.000000728 9 6 0.000251368 -0.000318999 -0.000057550 10 6 -0.000413170 0.000142986 0.000238284 11 8 -0.001769886 0.000103229 0.000431051 12 8 0.001125618 -0.000280098 -0.000455746 13 8 0.000268546 0.000362934 -0.000066534 14 8 0.000014233 0.000112767 0.000026417 15 6 0.000543400 0.000608562 -0.000306768 16 1 0.000014487 0.000080097 -0.000035798 17 1 0.000086394 0.000034626 -0.000029923 18 1 0.000059429 0.000070255 -0.000034324 19 6 -0.000425273 0.000220457 -0.000067842 20 1 -0.000062299 0.000028174 -0.000015325 21 1 -0.000032977 0.000039696 -0.000016191 22 1 -0.000046338 -0.000013617 0.000013840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769886 RMS 0.000336622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006718782 at pt 36 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 15.78500 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387265 1.608430 -0.090322 2 6 0 0.580014 0.470292 -0.767328 3 6 0 -2.045860 1.694837 0.134115 4 6 0 -0.902033 2.319150 -0.169526 5 1 0 1.133039 2.026439 0.595775 6 1 0 -0.159335 0.088683 -1.489932 7 1 0 -3.028662 2.165492 0.098602 8 1 0 -0.866180 3.370533 -0.465386 9 6 0 1.687469 -0.474597 -0.543159 10 6 0 -2.035715 0.276302 0.588604 11 8 0 -1.797711 -0.158655 1.688998 12 8 0 1.685896 -1.654022 -0.818582 13 8 0 -2.319655 -0.539804 -0.483443 14 8 0 2.756275 0.120202 0.090896 15 6 0 3.832240 -0.770082 0.498244 16 1 0 4.654609 -0.078283 0.705508 17 1 0 3.512030 -1.308628 1.395649 18 1 0 4.077257 -1.470016 -0.308628 19 6 0 -2.177766 -1.973277 -0.270475 20 1 0 -2.524367 -2.256280 0.729253 21 1 0 -2.804554 -2.402241 -1.058431 22 1 0 -1.118937 -2.226869 -0.406119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338226 0.000000 3 C 2.444981 3.034357 0.000000 4 C 1.474343 2.443790 1.338023 0.000000 5 H 1.096193 2.141374 3.229316 2.193828 0.000000 6 H 2.137126 1.102006 2.962471 2.696304 3.126548 7 H 3.466204 4.079961 1.090265 2.148966 4.193599 8 H 2.194722 3.254850 2.135183 1.092806 2.632399 9 C 2.496917 1.472930 4.370685 3.827551 2.803524 10 C 2.847163 2.952664 1.489599 2.456263 3.619949 11 O 3.326062 3.476016 2.432010 3.224263 3.815635 12 O 3.586140 2.395477 5.103772 4.785891 3.981439 13 O 3.478055 3.083661 2.334515 3.206527 4.435246 14 O 2.803546 2.365423 5.053894 4.276262 2.554122 15 C 4.227479 3.703670 6.384393 5.692330 3.887896 16 H 4.657099 4.367208 6.954619 6.114707 4.104066 17 H 4.525648 4.054595 6.442236 5.924061 4.173976 18 H 4.810460 4.025656 6.906872 6.258631 4.659567 19 C 4.409134 3.717962 3.692716 4.479131 5.263986 20 H 4.907676 4.394443 4.024237 4.937037 5.633482 21 H 5.216361 4.448762 4.334031 5.167327 6.152580 22 H 4.132540 3.208049 4.065810 4.557336 4.915874 6 7 8 9 10 6 H 0.000000 7 H 3.881960 0.000000 8 H 3.509966 2.539003 0.000000 9 C 2.150430 5.442776 4.616514 0.000000 10 C 2.806477 2.189768 3.471740 3.963185 0.000000 11 O 3.584836 3.073477 4.238430 4.150761 1.206939 12 O 2.625378 6.136528 5.646592 1.211158 4.422297 13 O 2.464752 2.856587 4.171768 4.008099 1.376929 14 O 3.316744 6.135859 4.898600 1.377737 4.820296 15 C 4.541254 7.473238 6.336278 2.402473 5.961206 16 H 5.293571 8.027174 6.613958 3.243479 6.700734 17 H 4.874216 7.518809 6.672835 2.789912 5.825873 18 H 4.666233 7.992299 6.920481 2.599414 6.420520 19 C 3.132542 4.241421 5.505865 4.154568 2.412219 20 H 4.002126 4.494897 5.986466 4.746892 2.583125 21 H 3.658972 4.717322 6.118326 4.915239 3.237040 22 H 2.730800 4.816079 5.603419 3.311367 2.845315 11 12 13 14 15 11 O 0.000000 12 O 4.545283 0.000000 13 O 2.266539 4.171120 0.000000 14 O 4.834303 2.262904 5.150781 0.000000 15 C 5.786889 2.668741 6.233984 1.454729 0.000000 16 H 6.527339 3.690402 7.089920 2.005197 1.094457 17 H 5.440757 2.890828 6.175000 2.077282 1.094488 18 H 6.342352 2.452044 6.466555 2.105565 1.095894 19 C 2.697560 3.915383 1.456136 5.371965 6.177279 20 H 2.418505 4.526016 2.111594 5.825835 6.532121 21 H 3.687245 4.558672 2.008584 6.213412 7.009580 22 H 3.021218 2.892294 2.072170 4.557745 5.239681 16 17 18 19 20 16 H 0.000000 17 H 1.815360 0.000000 18 H 1.816241 1.802801 0.000000 19 C 7.157157 5.965862 6.275351 0.000000 20 H 7.502129 6.146562 6.728807 1.095299 0.000000 21 H 8.009455 6.864236 6.985024 1.094417 1.815386 22 H 6.259870 5.053256 5.251930 1.097190 1.806978 21 22 21 H 0.000000 22 H 1.815921 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4348196 0.5861256 0.4818302 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4827351178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000105 0.000194 -0.000090 Rot= 1.000000 0.000027 -0.000046 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220855287132 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=3.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.46D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.01D-07 Max=5.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.18D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=1.74D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131006 -0.000383726 -0.000138843 2 6 -0.000116582 -0.000642538 0.000250065 3 6 0.000094286 0.000144726 0.000195107 4 6 0.000224041 -0.000204502 0.000024283 5 1 0.000030587 -0.000015875 -0.000057926 6 1 -0.000025269 -0.000079891 0.000070609 7 1 0.000024026 0.000038619 0.000026890 8 1 0.000035465 -0.000018610 -0.000000715 9 6 0.000255397 -0.000303456 -0.000056997 10 6 -0.000409266 0.000137363 0.000229422 11 8 -0.001745981 0.000109782 0.000409244 12 8 0.001098894 -0.000257380 -0.000447903 13 8 0.000255869 0.000341736 -0.000056807 14 8 0.000030719 0.000106862 0.000026463 15 6 0.000536524 0.000587557 -0.000307156 16 1 0.000014751 0.000077103 -0.000035277 17 1 0.000084962 0.000033207 -0.000030365 18 1 0.000057952 0.000068510 -0.000034528 19 6 -0.000433548 0.000208669 -0.000052162 20 1 -0.000063450 0.000028009 -0.000014395 21 1 -0.000032970 0.000038270 -0.000014996 22 1 -0.000047414 -0.000014433 0.000015987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745981 RMS 0.000329202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006704797 at pt 36 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 15.95847 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388591 1.604520 -0.091652 2 6 0 0.578910 0.463681 -0.764790 3 6 0 -2.044930 1.696327 0.136065 4 6 0 -0.899659 2.317040 -0.169288 5 1 0 1.137478 2.025006 0.589662 6 1 0 -0.163396 0.078378 -1.482420 7 1 0 -3.026185 2.170455 0.101829 8 1 0 -0.861755 3.368361 -0.465500 9 6 0 1.690176 -0.477521 -0.543707 10 6 0 -2.040055 0.277888 0.590609 11 8 0 -1.811254 -0.157909 1.692552 12 8 0 1.694430 -1.656170 -0.822125 13 8 0 -2.317733 -0.537186 -0.483997 14 8 0 2.756552 0.121119 0.091106 15 6 0 3.837867 -0.764078 0.495011 16 1 0 4.657221 -0.068388 0.701234 17 1 0 3.522349 -1.305157 1.392549 18 1 0 4.084685 -1.461926 -0.313128 19 6 0 -2.182360 -1.971178 -0.270921 20 1 0 -2.532519 -2.253111 0.727902 21 1 0 -2.808910 -2.397639 -1.060447 22 1 0 -1.124288 -2.228913 -0.404061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338226 0.000000 3 C 2.445875 3.035702 0.000000 4 C 1.474212 2.444530 1.337972 0.000000 5 H 1.096279 2.141092 3.231331 2.193449 0.000000 6 H 2.137296 1.102029 2.962671 2.697778 3.126524 7 H 3.466758 4.081766 1.090335 2.148744 4.194666 8 H 2.194143 3.256110 2.134825 1.092911 2.629620 9 C 2.496673 1.472974 4.374782 3.828447 2.802257 10 C 2.850220 2.954759 1.489498 2.456845 3.626174 11 O 3.335994 3.483933 2.432169 3.228440 3.830993 12 O 3.587605 2.396131 5.112747 4.789770 3.981758 13 O 3.473475 3.077518 2.333983 3.202589 4.433515 14 O 2.800199 2.364748 5.053467 4.272909 2.548478 15 C 4.225155 3.703416 6.386684 5.690231 3.883304 16 H 4.652794 4.366343 6.953593 6.109582 4.096747 17 H 4.526534 4.055458 6.448430 5.925690 4.173993 18 H 4.807624 4.025223 6.910029 6.256593 4.654003 19 C 4.407669 3.714439 3.692576 4.477104 5.266062 20 H 4.907736 4.392047 4.023192 4.935327 5.638286 21 H 5.213431 4.444310 4.333113 5.164068 6.152774 22 H 4.132991 3.206411 4.067779 4.557550 4.919237 6 7 8 9 10 6 H 0.000000 7 H 3.883579 0.000000 8 H 3.513661 2.538030 0.000000 9 C 2.150799 5.447252 4.616197 0.000000 10 C 2.803409 2.189331 3.471999 3.971390 0.000000 11 O 3.584928 3.070462 4.241853 4.166895 1.206875 12 O 2.626055 6.146622 5.648644 1.211094 4.436528 13 O 2.452944 2.859443 4.168154 4.008798 1.377036 14 O 3.317214 6.135139 4.893520 1.377866 4.825092 15 C 4.542034 7.475378 6.331357 2.402837 5.970326 16 H 5.294170 8.025362 6.605423 3.243551 6.707135 17 H 4.874867 7.525233 6.671917 2.791223 5.838619 18 H 4.667544 7.995677 6.915356 2.599210 6.430873 19 C 3.121638 4.243125 5.503865 4.159562 2.412629 20 H 3.991755 4.494843 5.984697 4.754036 2.582116 21 H 3.647940 4.718642 6.114910 4.918907 3.236598 22 H 2.722088 4.819499 5.603764 3.317843 2.848165 11 12 13 14 15 11 O 0.000000 12 O 4.567079 0.000000 13 O 2.266658 4.178985 0.000000 14 O 4.848436 2.262930 5.149027 0.000000 15 C 5.806385 2.669269 6.237095 1.454632 0.000000 16 H 6.544608 3.690502 7.090454 2.005171 1.094465 17 H 5.463835 2.892971 6.182052 2.077128 1.094483 18 H 6.362806 2.451556 6.471112 2.105558 1.095901 19 C 2.698312 3.928430 1.456043 5.376023 6.187639 20 H 2.416742 4.541588 2.111689 5.832388 6.546241 21 H 3.686558 4.570191 2.008690 6.216477 7.019090 22 H 3.026014 2.906542 2.071869 4.563854 5.251386 16 17 18 19 20 16 H 0.000000 17 H 1.815337 0.000000 18 H 1.816225 1.802812 0.000000 19 C 7.165582 5.979500 6.287843 0.000000 20 H 7.514392 6.164560 6.745154 1.095328 0.000000 21 H 8.016985 6.877176 6.996835 1.094434 1.815344 22 H 6.270199 5.066791 5.265922 1.097119 1.806942 21 22 21 H 0.000000 22 H 1.815837 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4360419 0.5844566 0.4808917 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3658485568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000102 0.000190 -0.000089 Rot= 1.000000 0.000027 -0.000046 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220981888948 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.45D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.97D-07 Max=5.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.17D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=1.73D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127772 -0.000376451 -0.000121656 2 6 -0.000095912 -0.000614785 0.000239835 3 6 0.000091713 0.000136154 0.000182208 4 6 0.000218971 -0.000203752 0.000025443 5 1 0.000028895 -0.000016553 -0.000052988 6 1 -0.000022167 -0.000075929 0.000066343 7 1 0.000023543 0.000037170 0.000024625 8 1 0.000034768 -0.000018622 -0.000000667 9 6 0.000259162 -0.000288193 -0.000056514 10 6 -0.000405274 0.000131835 0.000220577 11 8 -0.001720843 0.000116286 0.000387588 12 8 0.001072562 -0.000235568 -0.000439955 13 8 0.000242488 0.000320832 -0.000047367 14 8 0.000046993 0.000101360 0.000026067 15 6 0.000529563 0.000566800 -0.000307013 16 1 0.000015019 0.000074155 -0.000034690 17 1 0.000083476 0.000031803 -0.000030751 18 1 0.000056511 0.000066764 -0.000034657 19 6 -0.000441355 0.000197169 -0.000037101 20 1 -0.000064492 0.000027838 -0.000013528 21 1 -0.000032934 0.000036843 -0.000013832 22 1 -0.000048457 -0.000015156 0.000018033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720843 RMS 0.000321882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006706257 at pt 36 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 16.13194 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389919 1.600587 -0.092835 2 6 0 0.577990 0.457216 -0.762295 3 6 0 -2.044005 1.697763 0.137923 4 6 0 -0.897283 2.314887 -0.169030 5 1 0 1.141739 2.023398 0.583934 6 1 0 -0.167083 0.068377 -1.475163 7 1 0 -3.023701 2.175352 0.104845 8 1 0 -0.857315 3.366138 -0.465608 9 6 0 1.692984 -0.480357 -0.544265 10 6 0 -2.044453 0.279454 0.592562 11 8 0 -1.824915 -0.157096 1.696022 12 8 0 1.702959 -1.658193 -0.825687 13 8 0 -2.315875 -0.534669 -0.484492 14 8 0 2.756963 0.122015 0.091316 15 6 0 3.843553 -0.758151 0.491705 16 1 0 4.659910 -0.058640 0.696930 17 1 0 3.532724 -1.301781 1.389332 18 1 0 4.092110 -1.453863 -0.317750 19 6 0 -2.187146 -1.969151 -0.271219 20 1 0 -2.541008 -2.249908 0.726660 21 1 0 -2.813372 -2.393111 -1.062373 22 1 0 -1.129854 -2.231110 -0.401704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338225 0.000000 3 C 2.446769 3.037138 0.000000 4 C 1.474083 2.445268 1.337921 0.000000 5 H 1.096366 2.140811 3.233253 2.193065 0.000000 6 H 2.137464 1.102048 2.963069 2.699256 3.126500 7 H 3.467309 4.083638 1.090408 2.148518 4.195653 8 H 2.193564 3.257292 2.134468 1.093016 2.626920 9 C 2.496417 1.473021 4.378890 3.829318 2.800981 10 C 2.853301 2.957101 1.489395 2.457439 3.632249 11 O 3.345885 3.492085 2.432319 3.232587 3.846080 12 O 3.588982 2.396774 5.121594 4.793518 3.981973 13 O 3.469011 3.071720 2.333467 3.198732 4.431742 14 O 2.796960 2.364093 5.053162 4.269659 2.543006 15 C 4.222904 3.703178 6.389054 5.688203 3.878829 16 H 4.648611 4.365491 6.952691 6.104581 4.089642 17 H 4.527448 4.056355 6.454703 5.927372 4.174002 18 H 4.804838 4.024783 6.913197 6.254569 4.648555 19 C 4.406373 3.711387 3.692445 4.475173 5.268132 20 H 4.907975 4.390177 4.022155 4.933705 5.643061 21 H 5.210634 4.440242 4.332193 5.160882 6.152950 22 H 4.133644 3.205285 4.069756 4.557885 4.922647 6 7 8 9 10 6 H 0.000000 7 H 3.885361 0.000000 8 H 3.517222 2.537048 0.000000 9 C 2.151169 5.451720 4.615814 0.000000 10 C 2.800813 2.188886 3.472266 3.979714 0.000000 11 O 3.585478 3.067449 4.245241 4.183180 1.206813 12 O 2.626769 6.156562 5.650536 1.211031 4.450730 13 O 2.441802 2.862263 4.164618 4.009672 1.377139 14 O 3.317647 6.134529 4.888508 1.377994 4.830076 15 C 4.542787 7.477584 6.326481 2.403196 5.979582 16 H 5.294713 8.023662 6.596997 3.243618 6.713694 17 H 4.875575 7.531737 6.671035 2.792522 5.851500 18 H 4.668784 7.999034 6.910215 2.599005 6.441309 19 C 3.111536 4.244779 5.501958 4.164910 2.413028 20 H 3.982209 4.494727 5.983000 4.761644 2.581128 21 H 3.637604 4.719904 6.111566 4.922836 3.236148 22 H 2.714200 4.822878 5.604244 3.324737 2.850963 11 12 13 14 15 11 O 0.000000 12 O 4.588921 0.000000 13 O 2.266770 4.186854 0.000000 14 O 4.862775 2.262954 5.147473 0.000000 15 C 5.826076 2.669783 6.240309 1.454537 0.000000 16 H 6.562075 3.690595 7.091116 2.005146 1.094473 17 H 5.487135 2.895061 6.189167 2.076979 1.094478 18 H 6.383421 2.451080 6.475723 2.105550 1.095908 19 C 2.699035 3.941706 1.455952 5.380393 6.198218 20 H 2.415018 4.557539 2.111781 5.839364 6.560728 21 H 3.685859 4.581852 2.008795 6.219766 7.028720 22 H 3.030692 2.921100 2.071573 4.570296 5.263322 16 17 18 19 20 16 H 0.000000 17 H 1.815315 0.000000 18 H 1.816210 1.802823 0.000000 19 C 7.174228 5.993307 6.300536 0.000000 20 H 7.527002 6.182903 6.761859 1.095356 0.000000 21 H 8.024640 6.890196 7.008733 1.094452 1.815304 22 H 6.280763 5.080462 5.280158 1.097049 1.806907 21 22 21 H 0.000000 22 H 1.815754 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4372870 0.5827615 0.4799274 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2456041139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000098 0.000185 -0.000087 Rot= 1.000000 0.000026 -0.000045 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221105548176 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.43D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.93D-07 Max=5.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.17D-07 Max=1.40D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.60D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=1.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124700 -0.000368997 -0.000104780 2 6 -0.000076382 -0.000587882 0.000230013 3 6 0.000089041 0.000127770 0.000169568 4 6 0.000213937 -0.000202794 0.000026825 5 1 0.000027295 -0.000017132 -0.000048210 6 1 -0.000019271 -0.000072132 0.000062269 7 1 0.000023042 0.000035740 0.000022400 8 1 0.000034074 -0.000018610 -0.000000581 9 6 0.000262614 -0.000273316 -0.000056050 10 6 -0.000401149 0.000126457 0.000211720 11 8 -0.001694525 0.000122667 0.000366172 12 8 0.001046634 -0.000214704 -0.000431920 13 8 0.000228640 0.000300298 -0.000038283 14 8 0.000062879 0.000096251 0.000025286 15 6 0.000522507 0.000546375 -0.000306392 16 1 0.000015284 0.000071264 -0.000034047 17 1 0.000081943 0.000030421 -0.000031082 18 1 0.000055104 0.000065027 -0.000034716 19 6 -0.000448617 0.000186004 -0.000022728 20 1 -0.000065421 0.000027662 -0.000012728 21 1 -0.000032866 0.000035423 -0.000012707 22 1 -0.000049461 -0.000015793 0.000019973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694525 RMS 0.000314676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006723305 at pt 36 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 16.30541 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391250 1.596635 -0.093868 2 6 0 0.577253 0.450895 -0.759842 3 6 0 -2.043086 1.699145 0.139686 4 6 0 -0.894905 2.312693 -0.168749 5 1 0 1.145827 2.021625 0.578596 6 1 0 -0.170407 0.058674 -1.468158 7 1 0 -3.021212 2.180178 0.107644 8 1 0 -0.852862 3.363866 -0.465705 9 6 0 1.695893 -0.483103 -0.544833 10 6 0 -2.048907 0.281001 0.594458 11 8 0 -1.838681 -0.156214 1.699404 12 8 0 1.711480 -1.660090 -0.829267 13 8 0 -2.314087 -0.532256 -0.484928 14 8 0 2.757512 0.122889 0.091524 15 6 0 3.849296 -0.752303 0.488330 16 1 0 4.662676 -0.049043 0.692605 17 1 0 3.543147 -1.298503 1.385998 18 1 0 4.099533 -1.445831 -0.322490 19 6 0 -2.192124 -1.967197 -0.271372 20 1 0 -2.549831 -2.246672 0.725526 21 1 0 -2.817938 -2.388663 -1.064208 22 1 0 -1.135635 -2.233457 -0.399048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338222 0.000000 3 C 2.447662 3.038660 0.000000 4 C 1.473955 2.446004 1.337869 0.000000 5 H 1.096453 2.140534 3.235089 2.192677 0.000000 6 H 2.137628 1.102063 2.963653 2.700735 3.126475 7 H 3.467856 4.085572 1.090481 2.148286 4.196563 8 H 2.192985 3.258396 2.134111 1.093122 2.624296 9 C 2.496151 1.473070 4.383005 3.830163 2.799701 10 C 2.856406 2.959681 1.489290 2.458044 3.638179 11 O 3.355726 3.500459 2.432460 3.236698 3.860891 12 O 3.590275 2.397405 5.130312 4.797138 3.982093 13 O 3.464672 3.066269 2.332967 3.194962 4.429942 14 O 2.793831 2.363460 5.052984 4.266513 2.537709 15 C 4.220728 3.702957 6.391504 5.686247 3.874477 16 H 4.644553 4.364656 6.951915 6.099708 4.082755 17 H 4.528386 4.057284 6.461052 5.929105 4.174002 18 H 4.802106 4.024339 6.916375 6.252563 4.643230 19 C 4.405250 3.708803 3.692323 4.473340 5.270205 20 H 4.908398 4.388831 4.021128 4.932172 5.647817 21 H 5.207979 4.436558 4.331273 5.157776 6.153118 22 H 4.134503 3.204669 4.071739 4.558341 4.926112 6 7 8 9 10 6 H 0.000000 7 H 3.887290 0.000000 8 H 3.520647 2.536058 0.000000 9 C 2.151540 5.456177 4.615364 0.000000 10 C 2.798675 2.188433 3.472539 3.988153 0.000000 11 O 3.586470 3.064442 4.248588 4.199604 1.206755 12 O 2.627513 6.166347 5.652270 1.210968 4.464901 13 O 2.431317 2.865042 4.161168 4.010728 1.377237 14 O 3.318047 6.134032 4.883568 1.378119 4.835246 15 C 4.543516 7.479856 6.321655 2.403548 5.988972 16 H 5.295204 8.022078 6.588686 3.243680 6.720410 17 H 4.876332 7.538316 6.670186 2.793803 5.864506 18 H 4.669954 8.002372 6.905064 2.598801 6.451826 19 C 3.102224 4.246382 5.500148 4.170611 2.413414 20 H 3.973478 4.494550 5.981377 4.769713 2.580162 21 H 3.627954 4.721108 6.108299 4.927025 3.235689 22 H 2.707125 4.826211 5.604858 3.332048 2.853703 11 12 13 14 15 11 O 0.000000 12 O 4.610799 0.000000 13 O 2.266875 4.194730 0.000000 14 O 4.877312 2.262974 5.146127 0.000000 15 C 5.845948 2.670280 6.243632 1.454445 0.000000 16 H 6.579725 3.690681 7.091917 2.005121 1.094481 17 H 5.510637 2.897093 6.196344 2.076834 1.094473 18 H 6.404183 2.450618 6.480395 2.105542 1.095914 19 C 2.699730 3.955210 1.455863 5.385077 6.209016 20 H 2.413335 4.573864 2.111870 5.846765 6.575578 21 H 3.685149 4.593652 2.008899 6.223282 7.038469 22 H 3.035245 2.935967 2.071282 4.577075 5.275490 16 17 18 19 20 16 H 0.000000 17 H 1.815293 0.000000 18 H 1.816195 1.802833 0.000000 19 C 7.183095 6.007276 6.313429 0.000000 20 H 7.539954 6.201583 6.778918 1.095384 0.000000 21 H 8.032421 6.903285 7.020717 1.094469 1.815265 22 H 6.291564 5.094264 5.294639 1.096980 1.806873 21 22 21 H 0.000000 22 H 1.815673 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4385561 0.5810410 0.4789376 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1220432706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000095 0.000180 -0.000085 Rot= 1.000000 0.000026 -0.000045 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221226333616 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.42D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.89D-07 Max=5.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.16D-07 Max=1.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.58D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.70D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121802 -0.000361367 -0.000088359 2 6 -0.000058087 -0.000561935 0.000220733 3 6 0.000086314 0.000119618 0.000157251 4 6 0.000208950 -0.000201614 0.000028402 5 1 0.000025789 -0.000017608 -0.000043635 6 1 -0.000016582 -0.000068515 0.000058423 7 1 0.000022529 0.000034331 0.000020230 8 1 0.000033379 -0.000018570 -0.000000460 9 6 0.000265657 -0.000258881 -0.000055555 10 6 -0.000396853 0.000121228 0.000202901 11 8 -0.001667101 0.000128870 0.000345044 12 8 0.001021120 -0.000194833 -0.000423816 13 8 0.000214548 0.000280217 -0.000029630 14 8 0.000078225 0.000091518 0.000024179 15 6 0.000515343 0.000526368 -0.000305348 16 1 0.000015541 0.000068441 -0.000033358 17 1 0.000080374 0.000029063 -0.000031361 18 1 0.000053731 0.000063310 -0.000034714 19 6 -0.000455264 0.000175200 -0.000009104 20 1 -0.000066232 0.000027486 -0.000011999 21 1 -0.000032762 0.000034018 -0.000011625 22 1 -0.000050420 -0.000016345 0.000021801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667101 RMS 0.000307593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006758514 at pt 36 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 16.47888 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392585 1.592666 -0.094747 2 6 0 0.576692 0.444718 -0.757427 3 6 0 -2.042176 1.700472 0.141353 4 6 0 -0.892526 2.310461 -0.168441 5 1 0 1.149747 2.019697 0.573647 6 1 0 -0.173381 0.049262 -1.461396 7 1 0 -3.018722 2.184931 0.110224 8 1 0 -0.848396 3.361549 -0.465786 9 6 0 1.698900 -0.485759 -0.545410 10 6 0 -2.053415 0.282527 0.596297 11 8 0 -1.852543 -0.155261 1.702695 12 8 0 1.719991 -1.661864 -0.832862 13 8 0 -2.312374 -0.529950 -0.485303 14 8 0 2.758199 0.123743 0.091725 15 6 0 3.855095 -0.746537 0.484888 16 1 0 4.665519 -0.039601 0.688266 17 1 0 3.553609 -1.295324 1.382551 18 1 0 4.106952 -1.437833 -0.327343 19 6 0 -2.197293 -1.965317 -0.271381 20 1 0 -2.558984 -2.243403 0.724497 21 1 0 -2.822603 -2.384297 -1.065952 22 1 0 -1.141632 -2.235948 -0.396095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338218 0.000000 3 C 2.448556 3.040262 0.000000 4 C 1.473829 2.446734 1.337816 0.000000 5 H 1.096540 2.140259 3.236843 2.192287 0.000000 6 H 2.137790 1.102074 2.964404 2.702208 3.126449 7 H 3.468401 4.087561 1.090556 2.148050 4.197404 8 H 2.192407 3.259422 2.133754 1.093228 2.621748 9 C 2.495878 1.473122 4.387128 3.830985 2.798422 10 C 2.859533 2.962489 1.489183 2.458659 3.643971 11 O 3.365508 3.509039 2.432590 3.240766 3.875427 12 O 3.591488 2.398022 5.138900 4.800632 3.982127 13 O 3.460468 3.061165 2.332485 3.191285 4.428133 14 O 2.790813 2.362849 5.052933 4.263475 2.532589 15 C 4.218628 3.702751 6.394034 5.684363 3.870250 16 H 4.640621 4.363839 6.951268 6.094965 4.076088 17 H 4.529346 4.058237 6.467470 5.930884 4.173996 18 H 4.799432 4.023892 6.919567 6.250580 4.638034 19 C 4.404306 3.706683 3.692210 4.471609 5.272295 20 H 4.909007 4.388001 4.020111 4.930730 5.652563 21 H 5.205469 4.433251 4.330356 5.154752 6.153293 22 H 4.135568 3.204554 4.073724 4.558916 4.929638 6 7 8 9 10 6 H 0.000000 7 H 3.889349 0.000000 8 H 3.523937 2.535060 0.000000 9 C 2.151909 5.460622 4.614849 0.000000 10 C 2.796971 2.187972 3.472818 3.996702 0.000000 11 O 3.587880 3.061443 4.251890 4.216153 1.206700 12 O 2.628281 6.175972 5.653851 1.210907 4.479034 13 O 2.421474 2.867779 4.157809 4.011968 1.377330 14 O 3.318417 6.133649 4.878702 1.378241 4.840603 15 C 4.544221 7.482195 6.316881 2.403892 5.998490 16 H 5.295648 8.020612 6.580495 3.243739 6.727280 17 H 4.877131 7.544967 6.669368 2.795063 5.877630 18 H 4.671058 8.005692 6.899907 2.598599 6.462421 19 C 3.093685 4.247932 5.498438 4.176661 2.413787 20 H 3.965545 4.494311 5.979830 4.778237 2.579216 21 H 3.618973 4.722255 6.105115 4.931470 3.235223 22 H 2.700845 4.829492 5.605606 3.339772 2.856380 11 12 13 14 15 11 O 0.000000 12 O 4.632698 0.000000 13 O 2.266974 4.202618 0.000000 14 O 4.892035 2.262991 5.144997 0.000000 15 C 5.865986 2.670760 6.247068 1.454355 0.000000 16 H 6.597542 3.690758 7.092862 2.005096 1.094489 17 H 5.534321 2.899062 6.203583 2.076695 1.094468 18 H 6.425078 2.450168 6.485134 2.105534 1.095921 19 C 2.700394 3.968937 1.455777 5.390076 6.220030 20 H 2.411694 4.590554 2.111955 5.854590 6.590784 21 H 3.684430 4.605584 2.009002 6.227025 7.048335 22 H 3.039666 2.951139 2.070997 4.584189 5.287888 16 17 18 19 20 16 H 0.000000 17 H 1.815273 0.000000 18 H 1.816180 1.802841 0.000000 19 C 7.192182 6.021400 6.326522 0.000000 20 H 7.553244 6.220586 6.796324 1.095411 0.000000 21 H 8.040326 6.916438 7.032786 1.094486 1.815228 22 H 6.302600 5.108194 5.309364 1.096912 1.806840 21 22 21 H 0.000000 22 H 1.815594 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4398502 0.5792964 0.4779227 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9952463649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000092 0.000176 -0.000083 Rot= 1.000000 0.000026 -0.000045 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221344316799 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.41D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.85D-07 Max=5.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.15D-07 Max=1.42D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=1.68D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119081 -0.000353569 -0.000072520 2 6 -0.000041101 -0.000537017 0.000212095 3 6 0.000083567 0.000111721 0.000145321 4 6 0.000204026 -0.000200199 0.000030135 5 1 0.000024376 -0.000017980 -0.000039297 6 1 -0.000014104 -0.000065085 0.000054830 7 1 0.000022007 0.000032948 0.000018129 8 1 0.000032683 -0.000018502 -0.000000306 9 6 0.000268230 -0.000244956 -0.000054982 10 6 -0.000392354 0.000116161 0.000194153 11 8 -0.001638654 0.000134834 0.000324273 12 8 0.000996016 -0.000175987 -0.000415654 13 8 0.000200411 0.000260663 -0.000021456 14 8 0.000092889 0.000087138 0.000022810 15 6 0.000508064 0.000506848 -0.000303938 16 1 0.000015783 0.000065697 -0.000032634 17 1 0.000078778 0.000027736 -0.000031594 18 1 0.000052390 0.000061622 -0.000034656 19 6 -0.000461222 0.000164798 0.000003716 20 1 -0.000066922 0.000027310 -0.000011345 21 1 -0.000032618 0.000032632 -0.000010591 22 1 -0.000051326 -0.000016815 0.000023513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638654 RMS 0.000300640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006811919 at pt 36 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 16.65235 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393925 1.588687 -0.095472 2 6 0 0.576302 0.438682 -0.755046 3 6 0 -2.041274 1.701742 0.142924 4 6 0 -0.890148 2.308192 -0.168104 5 1 0 1.153509 2.017627 0.569083 6 1 0 -0.176022 0.040131 -1.454868 7 1 0 -3.016233 2.189607 0.112581 8 1 0 -0.843921 3.359189 -0.465846 9 6 0 1.702003 -0.488326 -0.545995 10 6 0 -2.057975 0.284032 0.598075 11 8 0 -1.866486 -0.154237 1.705889 12 8 0 1.728490 -1.663515 -0.836470 13 8 0 -2.310742 -0.527751 -0.485621 14 8 0 2.759025 0.124580 0.091918 15 6 0 3.860947 -0.740854 0.481383 16 1 0 4.668437 -0.030317 0.683919 17 1 0 3.564104 -1.292246 1.378991 18 1 0 4.114367 -1.429872 -0.332305 19 6 0 -2.202650 -1.963510 -0.271248 20 1 0 -2.568462 -2.240101 0.723570 21 1 0 -2.827365 -2.380016 -1.067608 22 1 0 -1.147843 -2.238578 -0.392850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338212 0.000000 3 C 2.449450 3.041936 0.000000 4 C 1.473705 2.447457 1.337763 0.000000 5 H 1.096627 2.139989 3.238523 2.191895 0.000000 6 H 2.137948 1.102082 2.965308 2.703671 3.126423 7 H 3.468943 4.089599 1.090632 2.147809 4.198180 8 H 2.191829 3.260373 2.133397 1.093335 2.619273 9 C 2.495600 1.473176 4.391255 3.831783 2.797149 10 C 2.862681 2.965513 1.489075 2.459284 3.649633 11 O 3.375224 3.517807 2.432708 3.244787 3.889690 12 O 3.592626 2.398624 5.147357 4.804002 3.982084 13 O 3.456407 3.056405 2.332021 3.187708 4.426329 14 O 2.787906 2.362263 5.053010 4.260544 2.527646 15 C 4.216606 3.702561 6.396643 5.682554 3.866152 16 H 4.636818 4.363044 6.950750 6.090356 4.069642 17 H 4.530326 4.059210 6.473955 5.932708 4.173989 18 H 4.796820 4.023445 6.922772 6.248621 4.632973 19 C 4.403544 3.705019 3.692107 4.469983 5.274411 20 H 4.909805 4.387679 4.019105 4.929381 5.657313 21 H 5.203111 4.430317 4.329444 5.151817 6.153486 22 H 4.136839 3.204931 4.075708 4.559609 4.933236 6 7 8 9 10 6 H 0.000000 7 H 3.891521 0.000000 8 H 3.527095 2.534056 0.000000 9 C 2.152276 5.465052 4.614273 0.000000 10 C 2.795677 2.187505 3.473103 4.005354 0.000000 11 O 3.589684 3.058456 4.255141 4.232813 1.206647 12 O 2.629067 6.185438 5.655282 1.210846 4.493125 13 O 2.412253 2.870470 4.154547 4.013393 1.377418 14 O 3.318762 6.133381 4.873912 1.378362 4.846143 15 C 4.544902 7.484599 6.312162 2.404229 6.008132 16 H 5.296051 8.019267 6.572428 3.243793 6.734301 17 H 4.877963 7.551684 6.668580 2.796297 5.890862 18 H 4.672098 8.008996 6.894749 2.598399 6.473089 19 C 3.085896 4.249426 5.496830 4.183057 2.414146 20 H 3.958386 4.494009 5.978361 4.787210 2.578293 21 H 3.610638 4.723344 6.102020 4.936167 3.234752 22 H 2.695336 4.832718 5.606487 3.347903 2.858992 11 12 13 14 15 11 O 0.000000 12 O 4.654606 0.000000 13 O 2.267066 4.210517 0.000000 14 O 4.906932 2.263005 5.144086 0.000000 15 C 5.886172 2.671220 6.250621 1.454267 0.000000 16 H 6.615512 3.690828 7.093956 2.005072 1.094497 17 H 5.558168 2.900963 6.210881 2.076561 1.094462 18 H 6.446090 2.449731 6.489943 2.105526 1.095927 19 C 2.701027 3.982880 1.455693 5.395390 6.231256 20 H 2.410094 4.607599 2.112038 5.862834 6.606338 21 H 3.683703 4.617642 2.009103 6.230992 7.058311 22 H 3.043950 2.966612 2.070717 4.591637 5.300513 16 17 18 19 20 16 H 0.000000 17 H 1.815253 0.000000 18 H 1.816166 1.802848 0.000000 19 C 7.201488 6.035672 6.339811 0.000000 20 H 7.566864 6.239902 6.814070 1.095438 0.000000 21 H 8.048353 6.929644 7.044934 1.094503 1.815193 22 H 6.313870 5.122246 5.324333 1.096845 1.806808 21 22 21 H 0.000000 22 H 1.815517 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4411702 0.5775289 0.4768835 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8653281262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000088 0.000171 -0.000081 Rot= 1.000000 0.000026 -0.000045 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221459569771 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.40D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.81D-07 Max=5.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.15D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.86D-08 Max=1.56D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.67D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116532 -0.000345627 -0.000057372 2 6 -0.000025454 -0.000513178 0.000204152 3 6 0.000080830 0.000104105 0.000133828 4 6 0.000199163 -0.000198547 0.000031997 5 1 0.000023057 -0.000018253 -0.000035222 6 1 -0.000011832 -0.000061844 0.000051503 7 1 0.000021483 0.000031593 0.000016106 8 1 0.000031987 -0.000018405 -0.000000124 9 6 0.000270286 -0.000231585 -0.000054311 10 6 -0.000387625 0.000111258 0.000185510 11 8 -0.001609281 0.000140513 0.000303922 12 8 0.000971308 -0.000158181 -0.000407432 13 8 0.000186402 0.000241707 -0.000013789 14 8 0.000106751 0.000083077 0.000021249 15 6 0.000500665 0.000487883 -0.000302207 16 1 0.000016004 0.000063039 -0.000031883 17 1 0.000077167 0.000026443 -0.000031785 18 1 0.000051078 0.000059972 -0.000034550 19 6 -0.000466428 0.000154825 0.000015687 20 1 -0.000067490 0.000027136 -0.000010771 21 1 -0.000032429 0.000031275 -0.000009611 22 1 -0.000052174 -0.000017207 0.000025105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609281 RMS 0.000293816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000005028 Current lowest Hessian eigenvalue = 0.0000012144 Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006883786 at pt 36 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 16.82582 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395270 1.584700 -0.096044 2 6 0 0.576076 0.432784 -0.752694 3 6 0 -2.040381 1.702957 0.144397 4 6 0 -0.887770 2.305890 -0.167736 5 1 0 1.157120 2.015428 0.564894 6 1 0 -0.178348 0.031271 -1.448558 7 1 0 -3.013747 2.194204 0.114716 8 1 0 -0.839439 3.356789 -0.465878 9 6 0 1.705198 -0.490803 -0.546586 10 6 0 -2.062581 0.285516 0.599792 11 8 0 -1.880498 -0.153141 1.708983 12 8 0 1.736974 -1.665048 -0.840089 13 8 0 -2.309193 -0.525662 -0.485881 14 8 0 2.759988 0.125400 0.092101 15 6 0 3.866850 -0.735255 0.477818 16 1 0 4.671431 -0.021192 0.679569 17 1 0 3.574625 -1.289271 1.375319 18 1 0 4.121778 -1.421949 -0.337371 19 6 0 -2.208192 -1.961776 -0.270977 20 1 0 -2.578257 -2.236767 0.722739 21 1 0 -2.832219 -2.375825 -1.069179 22 1 0 -1.154265 -2.241341 -0.389316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338205 0.000000 3 C 2.450346 3.043676 0.000000 4 C 1.473583 2.448172 1.337710 0.000000 5 H 1.096713 2.139723 3.240134 2.191504 0.000000 6 H 2.138101 1.102087 2.966346 2.705121 3.126395 7 H 3.469484 4.091679 1.090709 2.147564 4.198899 8 H 2.191252 3.261250 2.133040 1.093441 2.616867 9 C 2.495318 1.473231 4.395384 3.832558 2.795885 10 C 2.865851 2.968741 1.488965 2.459917 3.655173 11 O 3.384869 3.526744 2.432816 3.248756 3.903685 12 O 3.593694 2.399213 5.155684 4.807253 3.981973 13 O 3.452496 3.051981 2.331577 3.184234 4.424544 14 O 2.785111 2.361701 5.053213 4.257721 2.522880 15 C 4.214662 3.702387 6.399330 5.680820 3.862185 16 H 4.633143 4.362270 6.950361 6.085881 4.063416 17 H 4.531325 4.060198 6.480500 5.934573 4.173985 18 H 4.794271 4.023000 6.925990 6.246689 4.628049 19 C 4.402966 3.703798 3.692013 4.468461 5.276567 20 H 4.910793 4.387850 4.018111 4.928126 5.662077 21 H 5.200907 4.427745 4.328537 5.148974 6.153708 22 H 4.138317 3.205788 4.077688 4.560420 4.936912 6 7 8 9 10 6 H 0.000000 7 H 3.893790 0.000000 8 H 3.530124 2.533043 0.000000 9 C 2.152641 5.469463 4.613638 0.000000 10 C 2.794766 2.187032 3.473392 4.014102 0.000000 11 O 3.591851 3.055482 4.258337 4.249568 1.206599 12 O 2.629865 6.194742 5.656570 1.210787 4.507169 13 O 2.403627 2.873114 4.151386 4.015002 1.377501 14 O 3.319083 6.133228 4.869199 1.378480 4.851862 15 C 4.545560 7.487068 6.307499 2.404558 6.017891 16 H 5.296417 8.018042 6.564487 3.243844 6.741465 17 H 4.878823 7.558463 6.667821 2.797503 5.904192 18 H 4.673079 8.012282 6.889595 2.598203 6.483827 19 C 3.078831 4.250865 5.495326 4.189790 2.414490 20 H 3.951973 4.493646 5.976970 4.796620 2.577392 21 H 3.602925 4.724376 6.099017 4.941109 3.234275 22 H 2.690571 4.835885 5.607499 3.356434 2.861534 11 12 13 14 15 11 O 0.000000 12 O 4.676509 0.000000 13 O 2.267152 4.218428 0.000000 14 O 4.921992 2.263016 5.143398 0.000000 15 C 5.906491 2.671660 6.254291 1.454183 0.000000 16 H 6.633617 3.690889 7.095201 2.005049 1.094505 17 H 5.582158 2.902792 6.218237 2.076433 1.094457 18 H 6.467206 2.449309 6.494827 2.105518 1.095933 19 C 2.701627 3.997033 1.455613 5.401013 6.242691 20 H 2.408536 4.624988 2.112117 5.871490 6.622230 21 H 3.682972 4.629817 2.009203 6.235180 7.068394 22 H 3.048091 2.982377 2.070445 4.599413 5.313362 16 17 18 19 20 16 H 0.000000 17 H 1.815234 0.000000 18 H 1.816152 1.802855 0.000000 19 C 7.211007 6.050085 6.353294 0.000000 20 H 7.580806 6.259518 6.832147 1.095464 0.000000 21 H 8.056499 6.942897 7.057159 1.094519 1.815159 22 H 6.325370 5.136416 5.339544 1.096779 1.806776 21 22 21 H 0.000000 22 H 1.815442 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4425173 0.5757402 0.4758209 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7324321770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000084 0.000166 -0.000079 Rot= 1.000000 0.000026 -0.000045 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221572163115 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.39D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=5.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.55D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114145 -0.000337552 -0.000043013 2 6 -0.000011155 -0.000490471 0.000196940 3 6 0.000078132 0.000096801 0.000122828 4 6 0.000194382 -0.000196668 0.000033929 5 1 0.000021826 -0.000018428 -0.000031424 6 1 -0.000009760 -0.000058790 0.000048445 7 1 0.000020958 0.000030272 0.000014178 8 1 0.000031289 -0.000018281 0.000000085 9 6 0.000271766 -0.000218812 -0.000053504 10 6 -0.000382657 0.000106507 0.000177007 11 8 -0.001579079 0.000145863 0.000284049 12 8 0.000946983 -0.000141428 -0.000399154 13 8 0.000172675 0.000223416 -0.000006642 14 8 0.000119724 0.000079316 0.000019555 15 6 0.000493140 0.000469525 -0.000300207 16 1 0.000016200 0.000060471 -0.000031114 17 1 0.000075545 0.000025191 -0.000031940 18 1 0.000049796 0.000058366 -0.000034401 19 6 -0.000470829 0.000145306 0.000026772 20 1 -0.000067930 0.000026961 -0.000010278 21 1 -0.000032192 0.000029948 -0.000008688 22 1 -0.000052958 -0.000017515 0.000026574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579079 RMS 0.000287121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.006972760 at pt 36 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 16.99928 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396623 1.580711 -0.096464 2 6 0 0.576007 0.427021 -0.750367 3 6 0 -2.039498 1.704116 0.145775 4 6 0 -0.885393 2.303556 -0.167335 5 1 0 1.160590 2.013113 0.561070 6 1 0 -0.180378 0.022667 -1.442452 7 1 0 -3.011267 2.198721 0.116631 8 1 0 -0.834953 3.354353 -0.465880 9 6 0 1.708482 -0.493194 -0.547181 10 6 0 -2.067232 0.286977 0.601444 11 8 0 -1.894569 -0.151973 1.711975 12 8 0 1.745441 -1.666464 -0.843718 13 8 0 -2.307729 -0.523682 -0.486085 14 8 0 2.761086 0.126203 0.092273 15 6 0 3.872800 -0.729740 0.474194 16 1 0 4.674496 -0.012225 0.675223 17 1 0 3.585165 -1.286397 1.371537 18 1 0 4.129182 -1.414064 -0.342538 19 6 0 -2.213914 -1.960113 -0.270574 20 1 0 -2.588362 -2.233401 0.721999 21 1 0 -2.837157 -2.371723 -1.070668 22 1 0 -1.160895 -2.244232 -0.385500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338196 0.000000 3 C 2.451243 3.045473 0.000000 4 C 1.473463 2.448877 1.337656 0.000000 5 H 1.096799 2.139461 3.241684 2.191114 0.000000 6 H 2.138250 1.102089 2.967501 2.706552 3.126367 7 H 3.470022 4.093793 1.090788 2.147316 4.199567 8 H 2.190674 3.262057 2.132683 1.093549 2.614526 9 C 2.495035 1.473288 4.399513 3.833312 2.794634 10 C 2.869042 2.972157 1.488854 2.460560 3.660602 11 O 3.394437 3.535832 2.432911 3.252671 3.917420 12 O 3.594697 2.399785 5.163881 4.810389 3.981804 13 O 3.448738 3.047886 2.331153 3.180867 4.422793 14 O 2.782427 2.361166 5.053541 4.255005 2.518290 15 C 4.212795 3.702228 6.402092 5.679159 3.858351 16 H 4.629594 4.361520 6.950098 6.081539 4.057408 17 H 4.532343 4.061196 6.487102 5.936479 4.173989 18 H 4.791788 4.022558 6.929221 6.244786 4.623265 19 C 4.402573 3.703008 3.691929 4.467046 5.278772 20 H 4.911971 4.388500 4.017128 4.926966 5.666870 21 H 5.198859 4.425522 4.327638 5.146224 6.153969 22 H 4.139999 3.207109 4.079662 4.561345 4.940675 6 7 8 9 10 6 H 0.000000 7 H 3.896137 0.000000 8 H 3.533029 2.532024 0.000000 9 C 2.153001 5.473854 4.612948 0.000000 10 C 2.794207 2.186552 3.473685 4.022937 0.000000 11 O 3.594351 3.052524 4.261475 4.266403 1.206553 12 O 2.630669 6.203885 5.657720 1.210729 4.521162 13 O 2.395571 2.875710 4.148329 4.016791 1.377580 14 O 3.319383 6.133186 4.864564 1.378597 4.857752 15 C 4.546196 7.489600 6.302896 2.404878 6.027760 16 H 5.296750 8.016935 6.556675 3.243893 6.748767 17 H 4.879702 7.565299 6.667091 2.798677 5.917613 18 H 4.674004 8.015551 6.884450 2.598013 6.494628 19 C 3.072456 4.252247 5.493927 4.196851 2.414818 20 H 3.946273 4.493220 5.975658 4.806454 2.576512 21 H 3.595804 4.725352 6.096108 4.946286 3.233795 22 H 2.686520 4.838992 5.608641 3.365353 2.864005 11 12 13 14 15 11 O 0.000000 12 O 4.698395 0.000000 13 O 2.267231 4.226350 0.000000 14 O 4.937199 2.263023 5.142930 0.000000 15 C 5.926927 2.672079 6.258078 1.454102 0.000000 16 H 6.651841 3.690942 7.096597 2.005027 1.094512 17 H 5.606273 2.904547 6.225648 2.076310 1.094452 18 H 6.488410 2.448900 6.499785 2.105510 1.095939 19 C 2.702194 4.011386 1.455535 5.406940 6.254326 20 H 2.407019 4.642707 2.112193 5.880550 6.638450 21 H 3.682237 4.642101 2.009300 6.239583 7.078576 22 H 3.052085 2.998427 2.070178 4.607512 5.326429 16 17 18 19 20 16 H 0.000000 17 H 1.815216 0.000000 18 H 1.816138 1.802860 0.000000 19 C 7.220734 6.064631 6.366963 0.000000 20 H 7.595058 6.279423 6.850543 1.095489 0.000000 21 H 8.064757 6.956186 7.069453 1.094534 1.815127 22 H 6.337095 5.150701 5.354992 1.096714 1.806746 21 22 21 H 0.000000 22 H 1.815369 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4438921 0.5739321 0.4747358 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5967262743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000081 0.000161 -0.000077 Rot= 1.000000 0.000025 -0.000045 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221682164290 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.37D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.73D-07 Max=5.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111903 -0.000329388 -0.000029506 2 6 0.000001804 -0.000468880 0.000190441 3 6 0.000075494 0.000089803 0.000112365 4 6 0.000189670 -0.000194566 0.000035900 5 1 0.000020681 -0.000018516 -0.000027911 6 1 -0.000007882 -0.000055922 0.000045653 7 1 0.000020438 0.000028984 0.000012350 8 1 0.000030591 -0.000018128 0.000000314 9 6 0.000272679 -0.000206655 -0.000052549 10 6 -0.000377438 0.000101940 0.000168674 11 8 -0.001548156 0.000150842 0.000264714 12 8 0.000923014 -0.000125736 -0.000390802 13 8 0.000159346 0.000205839 -0.000000009 14 8 0.000131723 0.000075812 0.000017784 15 6 0.000485488 0.000451815 -0.000297977 16 1 0.000016366 0.000058000 -0.000030336 17 1 0.000073923 0.000023980 -0.000032060 18 1 0.000048541 0.000056809 -0.000034215 19 6 -0.000474369 0.000136264 0.000036944 20 1 -0.000068243 0.000026788 -0.000009869 21 1 -0.000031900 0.000028661 -0.000007825 22 1 -0.000053672 -0.000017747 0.000027919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548156 RMS 0.000280549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.007077845 at pt 36 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 17.17276 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397982 1.576723 -0.096735 2 6 0 0.576085 0.421387 -0.748058 3 6 0 -2.038625 1.705219 0.147058 4 6 0 -0.883019 2.301193 -0.166899 5 1 0 1.163930 2.010696 0.557595 6 1 0 -0.182130 0.014306 -1.436531 7 1 0 -3.008792 2.203157 0.118329 8 1 0 -0.830464 3.351885 -0.465847 9 6 0 1.711849 -0.495499 -0.547780 10 6 0 -2.071923 0.288417 0.603033 11 8 0 -1.908685 -0.150735 1.714862 12 8 0 1.753887 -1.667768 -0.847353 13 8 0 -2.306350 -0.521810 -0.486235 14 8 0 2.762315 0.126993 0.092432 15 6 0 3.878795 -0.724307 0.470514 16 1 0 4.677631 -0.003415 0.670883 17 1 0 3.595721 -1.283625 1.367646 18 1 0 4.136579 -1.406216 -0.347803 19 6 0 -2.219811 -1.958520 -0.270042 20 1 0 -2.598766 -2.230002 0.721342 21 1 0 -2.842174 -2.367711 -1.072081 22 1 0 -1.167728 -2.247243 -0.381408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338187 0.000000 3 C 2.452142 3.047321 0.000000 4 C 1.473345 2.449572 1.337602 0.000000 5 H 1.096884 2.139204 3.243179 2.190725 0.000000 6 H 2.138395 1.102089 2.968756 2.707963 3.126338 7 H 3.470560 4.095934 1.090868 2.147063 4.200191 8 H 2.190097 3.262797 2.132326 1.093656 2.612245 9 C 2.494753 1.473347 4.403637 3.834045 2.793399 10 C 2.872253 2.975747 1.488741 2.461210 3.665931 11 O 3.403925 3.545050 2.432994 3.256527 3.930904 12 O 3.595640 2.400343 5.171948 4.813413 3.981585 13 O 3.445137 3.044109 2.330750 3.177609 4.421087 14 O 2.779851 2.360656 5.053990 4.252395 2.513872 15 C 4.211006 3.702084 6.404926 5.677572 3.854649 16 H 4.626172 4.360795 6.949958 6.077328 4.051613 17 H 4.533380 4.062200 6.493757 5.938423 4.174008 18 H 4.789370 4.022121 6.932464 6.242914 4.618622 19 C 4.402365 3.702632 3.691854 4.465737 5.281037 20 H 4.913339 4.389609 4.016158 4.925900 5.671702 21 H 5.196968 4.423635 4.326748 5.143570 6.154279 22 H 4.141884 3.208878 4.081628 4.562383 4.944532 6 7 8 9 10 6 H 0.000000 7 H 3.898548 0.000000 8 H 3.535816 2.530998 0.000000 9 C 2.153356 5.478221 4.612204 0.000000 10 C 2.793971 2.186067 3.473983 4.031851 0.000000 11 O 3.597153 3.049584 4.264551 4.283302 1.206510 12 O 2.631476 6.212867 5.658739 1.210672 4.535097 13 O 2.388052 2.878258 4.145379 4.018757 1.377654 14 O 3.319667 6.133255 4.860007 1.378711 4.863808 15 C 4.546811 7.492192 6.298352 2.405188 6.037733 16 H 5.297055 8.015945 6.548992 3.243940 6.756200 17 H 4.880594 7.572188 6.666390 2.799816 5.931116 18 H 4.674876 8.018802 6.879315 2.597828 6.505487 19 C 3.066738 4.253572 5.492634 4.204227 2.415131 20 H 3.941251 4.492732 5.974426 4.816698 2.575654 21 H 3.589243 4.726275 6.093298 4.951687 3.233313 22 H 2.683149 4.842036 5.609911 3.374649 2.866402 11 12 13 14 15 11 O 0.000000 12 O 4.720251 0.000000 13 O 2.267304 4.234283 0.000000 14 O 4.952540 2.263026 5.142682 0.000000 15 C 5.947463 2.672476 6.261980 1.454024 0.000000 16 H 6.670168 3.690988 7.098144 2.005005 1.094519 17 H 5.630496 2.906224 6.233112 2.076193 1.094446 18 H 6.509688 2.448506 6.504820 2.105501 1.095945 19 C 2.702727 4.025929 1.455460 5.413163 6.266155 20 H 2.405545 4.660740 2.112266 5.890004 6.654985 21 H 3.681500 4.654482 2.009396 6.244192 7.088851 22 H 3.055931 3.014753 2.069919 4.615925 5.339710 16 17 18 19 20 16 H 0.000000 17 H 1.815198 0.000000 18 H 1.816124 1.802865 0.000000 19 C 7.230662 6.079303 6.380814 0.000000 20 H 7.609611 6.299604 6.869248 1.095514 0.000000 21 H 8.073121 6.969505 7.081811 1.094550 1.815097 22 H 6.349040 5.165095 5.370674 1.096650 1.806716 21 22 21 H 0.000000 22 H 1.815299 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4452956 0.5721065 0.4736296 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4583959873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000077 0.000157 -0.000074 Rot= 1.000000 0.000025 -0.000045 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221789636306 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.70D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.32D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.36D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=5.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.83D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=1.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109787 -0.000321160 -0.000016897 2 6 0.000013466 -0.000448409 0.000184622 3 6 0.000072932 0.000083128 0.000102466 4 6 0.000185031 -0.000192259 0.000037877 5 1 0.000019619 -0.000018522 -0.000024682 6 1 -0.000006188 -0.000053233 0.000043117 7 1 0.000019926 0.000027732 0.000010628 8 1 0.000029892 -0.000017949 0.000000555 9 6 0.000273001 -0.000195145 -0.000051447 10 6 -0.000371967 0.000097541 0.000160568 11 8 -0.001516612 0.000155428 0.000245948 12 8 0.000899376 -0.000111078 -0.000382363 13 8 0.000146515 0.000189016 0.000006109 14 8 0.000142702 0.000072542 0.000015990 15 6 0.000477709 0.000434776 -0.000295548 16 1 0.000016497 0.000055629 -0.000029553 17 1 0.000072308 0.000022816 -0.000032153 18 1 0.000047308 0.000055309 -0.000033997 19 6 -0.000477012 0.000127714 0.000046189 20 1 -0.000068429 0.000026614 -0.000009544 21 1 -0.000031550 0.000027413 -0.000007025 22 1 -0.000054313 -0.000017901 0.000029141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516612 RMS 0.000274093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.007199861 at pt 36 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 17.34623 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399350 1.572740 -0.096862 2 6 0 0.576301 0.415876 -0.745761 3 6 0 -2.037762 1.706268 0.148248 4 6 0 -0.880647 2.298805 -0.166427 5 1 0 1.167148 2.008189 0.554452 6 1 0 -0.183626 0.006174 -1.430780 7 1 0 -3.006325 2.207510 0.119815 8 1 0 -0.825975 3.349386 -0.465775 9 6 0 1.715296 -0.497721 -0.548378 10 6 0 -2.076649 0.289835 0.604557 11 8 0 -1.922836 -0.149426 1.717643 12 8 0 1.762311 -1.668963 -0.850993 13 8 0 -2.305057 -0.520047 -0.486334 14 8 0 2.763672 0.127768 0.092577 15 6 0 3.884832 -0.718955 0.466780 16 1 0 4.680832 0.005242 0.666554 17 1 0 3.606288 -1.280954 1.363647 18 1 0 4.143969 -1.398402 -0.353163 19 6 0 -2.225876 -1.956995 -0.269388 20 1 0 -2.609460 -2.226571 0.720761 21 1 0 -2.847261 -2.363790 -1.073422 22 1 0 -1.174759 -2.250366 -0.377048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338177 0.000000 3 C 2.453044 3.049211 0.000000 4 C 1.473229 2.450254 1.337548 0.000000 5 H 1.096968 2.138952 3.244627 2.190340 0.000000 6 H 2.138534 1.102087 2.970095 2.709351 3.126308 7 H 3.471096 4.098096 1.090948 2.146806 4.200776 8 H 2.189519 3.263473 2.131969 1.093764 2.610022 9 C 2.494472 1.473407 4.407754 3.834757 2.792183 10 C 2.875484 2.979495 1.488627 2.461868 3.671168 11 O 3.413331 3.554379 2.433065 3.260324 3.944149 12 O 3.596528 2.400884 5.179886 4.816330 3.981324 13 O 3.441695 3.040638 2.330369 3.174462 4.419436 14 O 2.777382 2.360171 5.054555 4.249888 2.509622 15 C 4.209292 3.701955 6.407830 5.676057 3.851079 16 H 4.622871 4.360094 6.949937 6.073247 4.046027 17 H 4.534436 4.063208 6.500461 5.940403 4.174047 18 H 4.787019 4.021690 6.935718 6.241072 4.614119 19 C 4.402341 3.702654 3.691788 4.464535 5.283371 20 H 4.914897 4.391160 4.015200 4.924928 5.676585 21 H 5.195231 4.422068 4.325868 5.141011 6.154645 22 H 4.143968 3.211076 4.083585 4.563531 4.948486 6 7 8 9 10 6 H 0.000000 7 H 3.901007 0.000000 8 H 3.538491 2.529965 0.000000 9 C 2.153705 5.482560 4.611412 0.000000 10 C 2.794029 2.185577 3.474284 4.040836 0.000000 11 O 3.600226 3.046662 4.267564 4.300251 1.206470 12 O 2.632281 6.221688 5.659633 1.210617 4.548970 13 O 2.381040 2.880757 4.142538 4.020893 1.377723 14 O 3.319935 6.133428 4.855528 1.378824 4.870021 15 C 4.547405 7.494841 6.293868 2.405489 6.047802 16 H 5.297335 8.015067 6.541437 3.243984 6.763755 17 H 4.881492 7.579127 6.665718 2.800919 5.944693 18 H 4.675700 8.022034 6.874193 2.597651 6.516400 19 C 3.061641 4.254842 5.491445 4.211905 2.415428 20 H 3.936870 4.492183 5.973273 4.827334 2.574818 21 H 3.583209 4.727145 6.090584 4.957298 3.232829 22 H 2.680423 4.845015 5.611306 3.384307 2.868724 11 12 13 14 15 11 O 0.000000 12 O 4.742066 0.000000 13 O 2.267370 4.242224 0.000000 14 O 4.968001 2.263027 5.142647 0.000000 15 C 5.968084 2.672851 6.265996 1.453949 0.000000 16 H 6.688582 3.691025 7.099839 2.004984 1.094526 17 H 5.654811 2.907823 6.240626 2.076083 1.094441 18 H 6.531026 2.448128 6.509929 2.105493 1.095950 19 C 2.703226 4.040651 1.455388 5.419672 6.278171 20 H 2.404113 4.679073 2.112336 5.899838 6.671825 21 H 3.680763 4.666949 2.009489 6.248999 7.099210 22 H 3.059625 3.031342 2.069667 4.624642 5.353198 16 17 18 19 20 16 H 0.000000 17 H 1.815181 0.000000 18 H 1.816112 1.802868 0.000000 19 C 7.240785 6.094093 6.394839 0.000000 20 H 7.624453 6.320049 6.888250 1.095539 0.000000 21 H 8.081584 6.982846 7.094226 1.094565 1.815068 22 H 6.361196 5.179594 5.386584 1.096587 1.806687 21 22 21 H 0.000000 22 H 1.815231 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4467286 0.5702653 0.4725034 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3176394242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000073 0.000152 -0.000072 Rot= 1.000000 0.000025 -0.000044 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221894636833 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.31D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.35D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.65D-07 Max=5.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.84D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=1.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107779 -0.000312900 -0.000005213 2 6 0.000023886 -0.000429030 0.000179431 3 6 0.000070462 0.000076778 0.000093159 4 6 0.000180461 -0.000189763 0.000039821 5 1 0.000018634 -0.000018455 -0.000021732 6 1 -0.000004666 -0.000050716 0.000040820 7 1 0.000019424 0.000026519 0.000009017 8 1 0.000029193 -0.000017748 0.000000805 9 6 0.000272734 -0.000184276 -0.000050194 10 6 -0.000366248 0.000093313 0.000152708 11 8 -0.001484549 0.000159595 0.000227796 12 8 0.000876042 -0.000097451 -0.000373826 13 8 0.000134259 0.000172980 0.000011737 14 8 0.000152629 0.000069473 0.000014214 15 6 0.000469799 0.000418427 -0.000292953 16 1 0.000016591 0.000053357 -0.000028771 17 1 0.000070704 0.000021699 -0.000032221 18 1 0.000046098 0.000053867 -0.000033750 19 6 -0.000478730 0.000119663 0.000054507 20 1 -0.000068488 0.000026439 -0.000009305 21 1 -0.000031138 0.000026210 -0.000006289 22 1 -0.000054876 -0.000017980 0.000030240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484549 RMS 0.000267744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007337068 at pt 36 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 17.51970 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400727 1.568765 -0.096848 2 6 0 0.576648 0.410483 -0.743471 3 6 0 -2.036908 1.707262 0.149349 4 6 0 -0.878279 2.296392 -0.165919 5 1 0 1.170255 2.005606 0.551625 6 1 0 -0.184884 -0.001745 -1.425179 7 1 0 -3.003867 2.211781 0.121097 8 1 0 -0.821489 3.346862 -0.465662 9 6 0 1.718815 -0.499864 -0.548974 10 6 0 -2.081408 0.291232 0.606016 11 8 0 -1.937012 -0.148048 1.720316 12 8 0 1.770710 -1.670053 -0.854634 13 8 0 -2.303847 -0.518390 -0.486383 14 8 0 2.765152 0.128531 0.092709 15 6 0 3.890908 -0.713682 0.462992 16 1 0 4.684095 0.013749 0.662236 17 1 0 3.616864 -1.278384 1.359541 18 1 0 4.151350 -1.390621 -0.358618 19 6 0 -2.232102 -1.955534 -0.268619 20 1 0 -2.620435 -2.223107 0.720248 21 1 0 -2.852409 -2.359959 -1.074698 22 1 0 -1.181982 -2.253596 -0.372427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338165 0.000000 3 C 2.453947 3.051138 0.000000 4 C 1.473115 2.450924 1.337494 0.000000 5 H 1.097051 2.138705 3.246033 2.189958 0.000000 6 H 2.138669 1.102083 2.971504 2.710713 3.126277 7 H 3.471632 4.100273 1.091030 2.146546 4.201328 8 H 2.188941 3.264090 2.131611 1.093873 2.607851 9 C 2.494194 1.473468 4.411861 3.835450 2.790989 10 C 2.878733 2.983388 1.488512 2.462534 3.676323 11 O 3.422653 3.563803 2.433124 3.264060 3.957167 12 O 3.597365 2.401410 5.187696 4.819144 3.981027 13 O 3.438411 3.037458 2.330009 3.171425 4.417850 14 O 2.775016 2.359713 5.055233 4.247481 2.505536 15 C 4.207654 3.701840 6.410799 5.674612 3.847640 16 H 4.619690 4.359419 6.950031 6.069292 4.040644 17 H 4.535512 4.064215 6.507210 5.942420 4.174112 18 H 4.784732 4.021266 6.938980 6.239260 4.609753 19 C 4.402497 3.703053 3.691731 4.463436 5.285779 20 H 4.916641 4.393133 4.014254 4.924051 5.681530 21 H 5.193646 4.420803 4.325000 5.138548 6.155072 22 H 4.146246 3.213685 4.085529 4.564786 4.952544 6 7 8 9 10 6 H 0.000000 7 H 3.903503 0.000000 8 H 3.541060 2.528926 0.000000 9 C 2.154049 5.486870 4.610574 0.000000 10 C 2.794350 2.185083 3.474588 4.049881 0.000000 11 O 3.603539 3.043760 4.270513 4.317236 1.206433 12 O 2.633081 6.230350 5.660409 1.210563 4.562779 13 O 2.374503 2.883209 4.139805 4.023191 1.377789 14 O 3.320191 6.133703 4.851127 1.378934 4.876382 15 C 4.547980 7.497543 6.289444 2.405781 6.057959 16 H 5.297594 8.014296 6.534008 3.244028 6.771425 17 H 4.882392 7.586110 6.665076 2.801983 5.958338 18 H 4.676478 8.025245 6.869085 2.597481 6.527359 19 C 3.057127 4.256057 5.490360 4.219872 2.415710 20 H 3.933092 4.491574 5.972198 4.838345 2.574005 21 H 3.577667 4.727967 6.087969 4.963107 3.232345 22 H 2.678306 4.847930 5.612822 3.394314 2.870970 11 12 13 14 15 11 O 0.000000 12 O 4.763829 0.000000 13 O 2.267431 4.250170 0.000000 14 O 4.983568 2.263024 5.142821 0.000000 15 C 5.988778 2.673205 6.270123 1.453877 0.000000 16 H 6.707069 3.691057 7.101678 2.004964 1.094532 17 H 5.679204 2.909340 6.248187 2.075978 1.094435 18 H 6.552412 2.447766 6.515111 2.105484 1.095955 19 C 2.703692 4.055541 1.455319 5.426457 6.290366 20 H 2.402722 4.697688 2.112403 5.910039 6.688956 21 H 3.680028 4.679490 2.009580 6.253992 7.109645 22 H 3.063165 3.048185 2.069422 4.633653 5.366886 16 17 18 19 20 16 H 0.000000 17 H 1.815165 0.000000 18 H 1.816099 1.802870 0.000000 19 C 7.251093 6.108996 6.409031 0.000000 20 H 7.639572 6.340749 6.907536 1.095562 0.000000 21 H 8.090138 6.996200 7.106689 1.094579 1.815040 22 H 6.373558 5.194196 5.402716 1.096526 1.806659 21 22 21 H 0.000000 22 H 1.815165 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4481921 0.5684106 0.4713586 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1746621548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000070 0.000148 -0.000070 Rot= 1.000000 0.000025 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221997217594 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=3.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.30D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.33D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=5.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.84D-08 Max=1.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=1.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105855 -0.000304640 0.000005536 2 6 0.000033126 -0.000410708 0.000174804 3 6 0.000068089 0.000070755 0.000084456 4 6 0.000175958 -0.000187096 0.000041701 5 1 0.000017720 -0.000018323 -0.000019050 6 1 -0.000003304 -0.000048361 0.000038745 7 1 0.000018934 0.000025344 0.000007520 8 1 0.000028494 -0.000017525 0.000001060 9 6 0.000271894 -0.000174050 -0.000048792 10 6 -0.000360288 0.000089253 0.000145124 11 8 -0.001452063 0.000163330 0.000210284 12 8 0.000852980 -0.000084826 -0.000365174 13 8 0.000122631 0.000157753 0.000016899 14 8 0.000161494 0.000066579 0.000012484 15 6 0.000461755 0.000402772 -0.000290214 16 1 0.000016644 0.000051185 -0.000027994 17 1 0.000069115 0.000020632 -0.000032268 18 1 0.000044907 0.000052485 -0.000033476 19 6 -0.000479502 0.000112111 0.000061905 20 1 -0.000068421 0.000026262 -0.000009150 21 1 -0.000030660 0.000025052 -0.000005618 22 1 -0.000055359 -0.000017983 0.000031218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452063 RMS 0.000261492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007489705 at pt 36 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 17.69317 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402112 1.564801 -0.096700 2 6 0 0.577116 0.405202 -0.741183 3 6 0 -2.036063 1.708204 0.150364 4 6 0 -0.875914 2.293958 -0.165374 5 1 0 1.173261 2.002957 0.549093 6 1 0 -0.185922 -0.009465 -1.419711 7 1 0 -3.001417 2.215970 0.122181 8 1 0 -0.817008 3.344313 -0.465506 9 6 0 1.722402 -0.501932 -0.549566 10 6 0 -2.086195 0.292607 0.607412 11 8 0 -1.951205 -0.146602 1.722881 12 8 0 1.779080 -1.671043 -0.858273 13 8 0 -2.302719 -0.516837 -0.486384 14 8 0 2.766749 0.129281 0.092827 15 6 0 3.897021 -0.708485 0.459151 16 1 0 4.687418 0.022112 0.657933 17 1 0 3.627445 -1.275913 1.355327 18 1 0 4.158721 -1.382868 -0.364165 19 6 0 -2.238481 -1.954136 -0.267742 20 1 0 -2.631679 -2.219612 0.719793 21 1 0 -2.857609 -2.356216 -1.075916 22 1 0 -1.189388 -2.256923 -0.367553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338154 0.000000 3 C 2.454853 3.053093 0.000000 4 C 1.473002 2.451581 1.337439 0.000000 5 H 1.097133 2.138463 3.247403 2.189580 0.000000 6 H 2.138798 1.102078 2.972970 2.712049 3.126246 7 H 3.472166 4.102460 1.091113 2.146283 4.201852 8 H 2.188363 3.264652 2.131254 1.093982 2.605728 9 C 2.493920 1.473529 4.415956 3.836124 2.789817 10 C 2.882001 2.987409 1.488396 2.463206 3.681407 11 O 3.431892 3.573305 2.433171 3.267735 3.969971 12 O 3.598156 2.401920 5.195381 4.821860 3.980701 13 O 3.435285 3.034556 2.329670 3.168499 4.416335 14 O 2.772750 2.359279 5.056017 4.245172 2.501608 15 C 4.206089 3.701738 6.413830 5.673235 3.844330 16 H 4.616623 4.358769 6.950233 6.065458 4.035455 17 H 4.536608 4.065220 6.514002 5.944472 4.174209 18 H 4.782510 4.020850 6.942249 6.237477 4.605521 19 C 4.402830 3.703810 3.691683 4.462440 5.288269 20 H 4.918570 4.395506 4.013321 4.923265 5.686545 21 H 5.192208 4.419821 4.324144 5.136178 6.155564 22 H 4.148712 3.216683 4.087461 4.566143 4.956706 6 7 8 9 10 6 H 0.000000 7 H 3.906022 0.000000 8 H 3.543530 2.527880 0.000000 9 C 2.154386 5.491147 4.609693 0.000000 10 C 2.794909 2.184583 3.474896 4.058978 0.000000 11 O 3.607065 3.040877 4.273398 4.334243 1.206399 12 O 2.633873 6.238855 5.661072 1.210510 4.576517 13 O 2.368408 2.885613 4.137179 4.025645 1.377850 14 O 3.320435 6.134074 4.846801 1.379043 4.882883 15 C 4.548535 7.500295 6.285079 2.406063 6.068199 16 H 5.297834 8.013627 6.526702 3.244071 6.779201 17 H 4.883288 7.593136 6.664464 2.803008 5.972045 18 H 4.677215 8.028433 6.863992 2.597320 6.538361 19 C 3.053158 4.257217 5.489377 4.228110 2.415976 20 H 3.929880 4.490905 5.971200 4.849714 2.573213 21 H 3.572583 4.728743 6.085449 4.969097 3.231862 22 H 2.676761 4.850780 5.614456 3.404651 2.873138 11 12 13 14 15 11 O 0.000000 12 O 4.785531 0.000000 13 O 2.267485 4.258119 0.000000 14 O 4.999227 2.263018 5.143195 0.000000 15 C 6.009531 2.673537 6.274355 1.453809 0.000000 16 H 6.725614 3.691082 7.103657 2.004944 1.094538 17 H 5.703663 2.910775 6.255793 2.075880 1.094430 18 H 6.573835 2.447423 6.520365 2.105475 1.095960 19 C 2.704124 4.070585 1.455253 5.433504 6.302729 20 H 2.401375 4.716569 2.112468 5.920592 6.706367 21 H 3.679298 4.692091 2.009669 6.259158 7.120146 22 H 3.066551 3.065268 2.069185 4.642946 5.380767 16 17 18 19 20 16 H 0.000000 17 H 1.815150 0.000000 18 H 1.816087 1.802872 0.000000 19 C 7.261577 6.124004 6.423382 0.000000 20 H 7.654955 6.361691 6.927095 1.095586 0.000000 21 H 8.098772 7.009560 7.119192 1.094593 1.815014 22 H 6.386116 5.208895 5.419064 1.096466 1.806632 21 22 21 H 0.000000 22 H 1.815103 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4496867 0.5665442 0.4701966 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0296730496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000066 0.000144 -0.000068 Rot= 1.000000 0.000024 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222097424088 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=3.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.29D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.58D-07 Max=5.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103997 -0.000296402 0.000015350 2 6 0.000041260 -0.000393409 0.000170679 3 6 0.000065820 0.000065065 0.000076363 4 6 0.000171520 -0.000184277 0.000043485 5 1 0.000016871 -0.000018135 -0.000016620 6 1 -0.000002089 -0.000046155 0.000036871 7 1 0.000018458 0.000024211 0.000006144 8 1 0.000027795 -0.000017283 0.000001315 9 6 0.000270481 -0.000164453 -0.000047247 10 6 -0.000354103 0.000085344 0.000137842 11 8 -0.001419241 0.000166626 0.000193431 12 8 0.000830167 -0.000073180 -0.000356394 13 8 0.000111674 0.000143349 0.000021619 14 8 0.000169306 0.000063840 0.000010818 15 6 0.000453575 0.000387803 -0.000287348 16 1 0.000016657 0.000049109 -0.000027225 17 1 0.000067541 0.000019617 -0.000032297 18 1 0.000043733 0.000051164 -0.000033179 19 6 -0.000479319 0.000105055 0.000068400 20 1 -0.000068229 0.000026079 -0.000009078 21 1 -0.000030116 0.000023940 -0.000005008 22 1 -0.000055759 -0.000017908 0.000032077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419241 RMS 0.000255325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007658196 at pt 36 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 17.86664 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403508 1.560851 -0.096423 2 6 0 0.577697 0.400026 -0.738892 3 6 0 -2.035227 1.709095 0.151297 4 6 0 -0.873553 2.291504 -0.164791 5 1 0 1.176174 2.000254 0.546840 6 1 0 -0.186759 -0.017001 -1.414362 7 1 0 -2.998975 2.220078 0.123077 8 1 0 -0.812532 3.341743 -0.465304 9 6 0 1.726052 -0.503927 -0.550151 10 6 0 -2.091007 0.293961 0.608745 11 8 0 -1.965405 -0.145091 1.725339 12 8 0 1.787421 -1.671939 -0.861909 13 8 0 -2.301671 -0.515385 -0.486339 14 8 0 2.768458 0.130021 0.092931 15 6 0 3.903167 -0.703360 0.455259 16 1 0 4.690796 0.030336 0.653646 17 1 0 3.638032 -1.273539 1.351007 18 1 0 4.166083 -1.375139 -0.369803 19 6 0 -2.245005 -1.952797 -0.266763 20 1 0 -2.643183 -2.216084 0.719387 21 1 0 -2.862850 -2.352560 -1.077084 22 1 0 -1.196972 -2.260341 -0.362434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338142 0.000000 3 C 2.455762 3.055073 0.000000 4 C 1.472892 2.452225 1.337385 0.000000 5 H 1.097213 2.138226 3.248742 2.189207 0.000000 6 H 2.138923 1.102072 2.974480 2.713357 3.126214 7 H 3.472700 4.104652 1.091197 2.146017 4.202353 8 H 2.187785 3.265163 2.130896 1.094091 2.603648 9 C 2.493652 1.473592 4.420036 3.836780 2.788669 10 C 2.885286 2.991547 1.488279 2.463885 3.686427 11 O 3.441046 3.582870 2.433205 3.271349 3.982573 12 O 3.598904 2.402415 5.202942 4.824482 3.980351 13 O 3.432314 3.031917 2.329353 3.165681 4.414896 14 O 2.770581 2.358869 5.056903 4.242955 2.497833 15 C 4.204595 3.701649 6.416919 5.671924 3.841146 16 H 4.613667 4.358144 6.950537 6.061741 4.030453 17 H 4.537727 4.066220 6.520834 5.946560 4.174344 18 H 4.780350 4.020441 6.945523 6.235722 4.601420 19 C 4.403334 3.704905 3.691644 4.461543 5.290843 20 H 4.920681 4.398258 4.012402 4.922571 5.691640 21 H 5.190912 4.419102 4.323300 5.133898 6.156122 22 H 4.151361 3.220049 4.089378 4.567598 4.960974 6 7 8 9 10 6 H 0.000000 7 H 3.908555 0.000000 8 H 3.545909 2.526827 0.000000 9 C 2.154716 5.495391 4.608773 0.000000 10 C 2.795679 2.184080 3.475206 4.068121 0.000000 11 O 3.610777 3.038014 4.276218 4.351261 1.206368 12 O 2.634655 6.247205 5.661630 1.210459 4.590183 13 O 2.362724 2.887972 4.134660 4.028244 1.377907 14 O 3.320670 6.134536 4.842549 1.379149 4.889513 15 C 4.549072 7.503092 6.280773 2.406336 6.078514 16 H 5.298060 8.013055 6.519516 3.244113 6.787074 17 H 4.884176 7.600199 6.663883 2.803992 5.985808 18 H 4.677913 8.031598 6.858914 2.597169 6.549399 19 C 3.049699 4.258325 5.488493 4.236605 2.416226 20 H 3.927196 4.490179 5.970278 4.861421 2.572443 21 H 3.567920 4.729475 6.083023 4.975251 3.231382 22 H 2.675753 4.853565 5.616202 3.415303 2.875229 11 12 13 14 15 11 O 0.000000 12 O 4.807163 0.000000 13 O 2.267534 4.266068 0.000000 14 O 5.014968 2.263009 5.143763 0.000000 15 C 6.030332 2.673847 6.278690 1.453743 0.000000 16 H 6.744206 3.691102 7.105770 2.004925 1.094544 17 H 5.728178 2.912127 6.263442 2.075788 1.094425 18 H 6.595285 2.447099 6.525687 2.105465 1.095965 19 C 2.704524 4.085772 1.455189 5.440801 6.315253 20 H 2.400070 4.735698 2.112529 5.931484 6.724046 21 H 3.678573 4.704739 2.009755 6.264485 7.130703 22 H 3.069783 3.082578 2.068957 4.652506 5.394833 16 17 18 19 20 16 H 0.000000 17 H 1.815135 0.000000 18 H 1.816076 1.802872 0.000000 19 C 7.272228 6.139111 6.437884 0.000000 20 H 7.670591 6.382867 6.946915 1.095608 0.000000 21 H 8.107478 7.022918 7.131725 1.094607 1.814990 22 H 6.398862 5.223688 5.435623 1.096407 1.806605 21 22 21 H 0.000000 22 H 1.815043 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4512134 0.5646682 0.4690187 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8828808098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000063 0.000140 -0.000066 Rot= 1.000000 0.000024 -0.000044 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222195295547 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=3.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.28D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.31D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.54D-07 Max=5.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=1.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102181 -0.000288221 0.000024265 2 6 0.000048354 -0.000377045 0.000166960 3 6 0.000063659 0.000059678 0.000068879 4 6 0.000167133 -0.000181325 0.000045180 5 1 0.000016087 -0.000017898 -0.000014433 6 1 -0.000001013 -0.000044095 0.000035180 7 1 0.000017995 0.000023113 0.000004872 8 1 0.000027100 -0.000017025 0.000001564 9 6 0.000268553 -0.000155480 -0.000045592 10 6 -0.000347701 0.000081608 0.000130872 11 8 -0.001386166 0.000169477 0.000177249 12 8 0.000807570 -0.000062464 -0.000347463 13 8 0.000101393 0.000129768 0.000025933 14 8 0.000176078 0.000061227 0.000009235 15 6 0.000445255 0.000373507 -0.000284362 16 1 0.000016625 0.000047128 -0.000026465 17 1 0.000065989 0.000018652 -0.000032310 18 1 0.000042573 0.000049904 -0.000032859 19 6 -0.000478171 0.000098488 0.000074019 20 1 -0.000067915 0.000025896 -0.000009086 21 1 -0.000029501 0.000022877 -0.000004460 22 1 -0.000056078 -0.000017770 0.000032823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386166 RMS 0.000249233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007842627 at pt 48 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.04011 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404912 1.556915 -0.096023 2 6 0 0.578382 0.394948 -0.736593 3 6 0 -2.034398 1.709936 0.152152 4 6 0 -0.871196 2.289032 -0.164172 5 1 0 1.179004 1.997505 0.544845 6 1 0 -0.187410 -0.024367 -1.409114 7 1 0 -2.996541 2.224107 0.123794 8 1 0 -0.808064 3.339155 -0.465055 9 6 0 1.729759 -0.505854 -0.550727 10 6 0 -2.095840 0.295295 0.610016 11 8 0 -1.979608 -0.143515 1.727689 12 8 0 1.795728 -1.672744 -0.865537 13 8 0 -2.300699 -0.514032 -0.486249 14 8 0 2.770272 0.130749 0.093022 15 6 0 3.909345 -0.698303 0.451316 16 1 0 4.694225 0.038429 0.649376 17 1 0 3.648622 -1.271260 1.346580 18 1 0 4.173435 -1.367428 -0.375532 19 6 0 -2.251665 -1.951513 -0.265691 20 1 0 -2.654935 -2.212524 0.719019 21 1 0 -2.868122 -2.348987 -1.078211 22 1 0 -1.204725 -2.263839 -0.357078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338129 0.000000 3 C 2.456673 3.057071 0.000000 4 C 1.472784 2.452855 1.337330 0.000000 5 H 1.097292 2.137994 3.250055 2.188839 0.000000 6 H 2.139043 1.102065 2.976025 2.714638 3.126182 7 H 3.473234 4.106844 1.091282 2.145747 4.202834 8 H 2.187207 3.265627 2.130538 1.094200 2.601608 9 C 2.493389 1.473654 4.424098 3.837418 2.787546 10 C 2.888588 2.995789 1.488162 2.464571 3.691392 11 O 3.450119 3.592484 2.433228 3.274904 3.994986 12 O 3.599613 2.402895 5.210382 4.827014 3.979981 13 O 3.429494 3.029525 2.329057 3.162970 4.413537 14 O 2.768504 2.358483 5.057883 4.240828 2.494204 15 C 4.203169 3.701572 6.420062 5.670676 3.838083 16 H 4.610816 4.357542 6.950938 6.058134 4.025628 17 H 4.538869 4.067214 6.527703 5.948681 4.174520 18 H 4.778249 4.020042 6.948799 6.233993 4.597443 19 C 4.404004 3.706318 3.691613 4.460742 5.293505 20 H 4.922969 4.401369 4.011495 4.921966 5.696820 21 H 5.189751 4.418628 4.322470 5.131705 6.156747 22 H 4.154183 3.223763 4.091279 4.569145 4.965348 6 7 8 9 10 6 H 0.000000 7 H 3.911095 0.000000 8 H 3.548202 2.525768 0.000000 9 C 2.155039 5.499598 4.607817 0.000000 10 C 2.796636 2.183573 3.475518 4.077299 0.000000 11 O 3.614650 3.035171 4.278975 4.368280 1.206340 12 O 2.635424 6.255403 5.662089 1.210409 4.603774 13 O 2.357422 2.890287 4.132246 4.030982 1.377960 14 O 3.320897 6.135082 4.838368 1.379254 4.896264 15 C 4.549592 7.505932 6.276523 2.406599 6.088897 16 H 5.298272 8.012572 6.512444 3.244156 6.795036 17 H 4.885052 7.607299 6.663333 2.804934 5.999623 18 H 4.678576 8.034738 6.853850 2.597028 6.560470 19 C 3.046712 4.259383 5.487703 4.245340 2.416462 20 H 3.925003 4.489397 5.969430 4.873450 2.571696 21 H 3.563645 4.730169 6.080687 4.981554 3.230906 22 H 2.675246 4.856285 5.618054 3.426252 2.877242 11 12 13 14 15 11 O 0.000000 12 O 4.828719 0.000000 13 O 2.267577 4.274013 0.000000 14 O 5.030777 2.262997 5.144516 0.000000 15 C 6.051171 2.674138 6.283122 1.453681 0.000000 16 H 6.762833 3.691119 7.108011 2.004906 1.094550 17 H 5.752741 2.913394 6.271131 2.075702 1.094419 18 H 6.616754 2.446796 6.531076 2.105455 1.095970 19 C 2.704891 4.101088 1.455129 5.448333 6.327928 20 H 2.398808 4.755058 2.112588 5.942698 6.741980 21 H 3.677858 4.717418 2.009838 6.269957 7.141307 22 H 3.072860 3.100104 2.068736 4.662321 5.409076 16 17 18 19 20 16 H 0.000000 17 H 1.815121 0.000000 18 H 1.816065 1.802872 0.000000 19 C 7.283035 6.154312 6.452529 0.000000 20 H 7.686468 6.404267 6.966984 1.095631 0.000000 21 H 8.116243 7.036267 7.144280 1.094620 1.814967 22 H 6.411786 5.238572 5.452384 1.096350 1.806579 21 22 21 H 0.000000 22 H 1.814986 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4527730 0.5627843 0.4678264 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7344899039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000059 0.000136 -0.000064 Rot= 1.000000 0.000024 -0.000044 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222290865175 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.27D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.51D-07 Max=5.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100394 -0.000280114 0.000032298 2 6 0.000054489 -0.000361579 0.000163588 3 6 0.000061594 0.000054596 0.000061997 4 6 0.000162799 -0.000178251 0.000046749 5 1 0.000015357 -0.000017623 -0.000012463 6 1 -0.000000061 -0.000042163 0.000033645 7 1 0.000017549 0.000022054 0.000003716 8 1 0.000026406 -0.000016752 0.000001806 9 6 0.000266126 -0.000147074 -0.000043815 10 6 -0.000341089 0.000078032 0.000124239 11 8 -0.001352911 0.000171889 0.000161733 12 8 0.000785168 -0.000052671 -0.000338387 13 8 0.000091803 0.000116998 0.000029861 14 8 0.000181838 0.000058724 0.000007729 15 6 0.000436793 0.000359862 -0.000281269 16 1 0.000016549 0.000045238 -0.000025714 17 1 0.000064454 0.000017737 -0.000032308 18 1 0.000041427 0.000048703 -0.000032517 19 6 -0.000476073 0.000092389 0.000078796 20 1 -0.000067484 0.000025707 -0.000009174 21 1 -0.000028814 0.000021860 -0.000003971 22 1 -0.000056314 -0.000017562 0.000033460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352911 RMS 0.000243206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008043874 at pt 48 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.21359 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406327 1.552995 -0.095506 2 6 0 0.579164 0.389962 -0.734283 3 6 0 -2.033577 1.710728 0.152933 4 6 0 -0.868843 2.286544 -0.163515 5 1 0 1.181758 1.994718 0.543092 6 1 0 -0.187893 -0.031577 -1.403954 7 1 0 -2.994116 2.228058 0.124341 8 1 0 -0.803605 3.336549 -0.464759 9 6 0 1.733517 -0.507717 -0.551291 10 6 0 -2.100691 0.296609 0.611228 11 8 0 -1.993806 -0.141876 1.729932 12 8 0 1.804001 -1.673464 -0.869156 13 8 0 -2.299800 -0.512774 -0.486118 14 8 0 2.772186 0.131467 0.093099 15 6 0 3.915551 -0.693310 0.447322 16 1 0 4.697701 0.046398 0.645123 17 1 0 3.659217 -1.269075 1.342045 18 1 0 4.180777 -1.359729 -0.381352 19 6 0 -2.258453 -1.950280 -0.264533 20 1 0 -2.666925 -2.208931 0.718679 21 1 0 -2.873411 -2.345496 -1.079304 22 1 0 -1.212639 -2.267411 -0.351491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338116 0.000000 3 C 2.457587 3.059083 0.000000 4 C 1.472678 2.453472 1.337276 0.000000 5 H 1.097370 2.137767 3.251346 2.188475 0.000000 6 H 2.139159 1.102057 2.977595 2.715891 3.126149 7 H 3.473767 4.109034 1.091367 2.145475 4.203299 8 H 2.186629 3.266048 2.130180 1.094310 2.599604 9 C 2.493132 1.473718 4.428140 3.838039 2.786448 10 C 2.891907 3.000123 1.488044 2.465262 3.696308 11 O 3.459112 3.602135 2.433239 3.278400 4.007223 12 O 3.600286 2.403361 5.217703 4.829460 3.979597 13 O 3.426822 3.027367 2.328782 3.160363 4.412260 14 O 2.766514 2.358119 5.058953 4.238785 2.490715 15 C 4.201809 3.701506 6.423254 5.669487 3.835139 16 H 4.608064 4.356965 6.951427 6.054631 4.020972 17 H 4.540035 4.068202 6.534609 5.950837 4.174742 18 H 4.776206 4.019651 6.952076 6.232289 4.593586 19 C 4.404834 3.708027 3.691589 4.460034 5.296256 20 H 4.925431 4.404820 4.010602 4.921449 5.702093 21 H 5.188716 4.418376 4.321653 5.129596 6.157437 22 H 4.157172 3.227803 4.093162 4.570780 4.969825 6 7 8 9 10 6 H 0.000000 7 H 3.913633 0.000000 8 H 3.550417 2.524703 0.000000 9 C 2.155356 5.503767 4.606827 0.000000 10 C 2.797760 2.183063 3.475833 4.086508 0.000000 11 O 3.618664 3.032348 4.281669 4.385289 1.206314 12 O 2.636180 6.263452 5.662453 1.210360 4.617288 13 O 2.352473 2.892559 4.129933 4.033847 1.378010 14 O 3.321117 6.135708 4.834257 1.379358 4.903128 15 C 4.550095 7.508809 6.272327 2.406854 6.099343 16 H 5.298474 8.012172 6.505482 3.244200 6.803079 17 H 4.885915 7.614432 6.662814 2.805834 6.013485 18 H 4.679207 8.037850 6.848799 2.596899 6.571569 19 C 3.044162 4.260391 5.487006 4.254297 2.416683 20 H 3.923270 4.488559 5.968654 4.885780 2.570972 21 H 3.559723 4.730827 6.078437 4.987988 3.230435 22 H 2.675208 4.858942 5.620009 3.437481 2.879177 11 12 13 14 15 11 O 0.000000 12 O 4.850192 0.000000 13 O 2.267615 4.281951 0.000000 14 O 5.046645 2.262983 5.145443 0.000000 15 C 6.072040 2.674408 6.287646 1.453621 0.000000 16 H 6.781484 3.691133 7.110373 2.004888 1.094555 17 H 5.777343 2.914578 6.278857 2.075622 1.094414 18 H 6.638235 2.446517 6.536527 2.105445 1.095974 19 C 2.705227 4.116519 1.455072 5.456088 6.340744 20 H 2.397590 4.774634 2.112644 5.954221 6.760158 21 H 3.677153 4.730114 2.009917 6.275559 7.151945 22 H 3.075783 3.117830 2.068524 4.672377 5.423488 16 17 18 19 20 16 H 0.000000 17 H 1.815108 0.000000 18 H 1.816055 1.802871 0.000000 19 C 7.293989 6.169598 6.467309 0.000000 20 H 7.702573 6.425884 6.987292 1.095652 0.000000 21 H 8.125057 7.049599 7.156846 1.094633 1.814945 22 H 6.424878 5.253543 5.469343 1.096294 1.806553 21 22 21 H 0.000000 22 H 1.814931 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4543663 0.5608942 0.4666209 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5846991373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000056 0.000133 -0.000063 Rot= 1.000000 0.000024 -0.000044 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222384160417 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=3.59D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.26D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.47D-07 Max=5.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098618 -0.000272089 0.000039484 2 6 0.000059761 -0.000346976 0.000160499 3 6 0.000059630 0.000049840 0.000055697 4 6 0.000158517 -0.000175079 0.000048177 5 1 0.000014675 -0.000017310 -0.000010697 6 1 0.000000779 -0.000040348 0.000032252 7 1 0.000017116 0.000021039 0.000002675 8 1 0.000025713 -0.000016468 0.000002042 9 6 0.000263187 -0.000139225 -0.000041946 10 6 -0.000334300 0.000074574 0.000117941 11 8 -0.001319538 0.000173867 0.000146890 12 8 0.000762938 -0.000043748 -0.000329150 13 8 0.000082920 0.000105037 0.000033434 14 8 0.000186643 0.000056328 0.000006302 15 6 0.000428183 0.000346839 -0.000278072 16 1 0.000016434 0.000043432 -0.000024973 17 1 0.000062933 0.000016876 -0.000032295 18 1 0.000040292 0.000047558 -0.000032153 19 6 -0.000473042 0.000086740 0.000082775 20 1 -0.000066934 0.000025508 -0.000009338 21 1 -0.000028058 0.000020885 -0.000003534 22 1 -0.000056468 -0.000017279 0.000033991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319538 RMS 0.000237234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008263259 at pt 48 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.38706 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407752 1.549092 -0.094879 2 6 0 0.580034 0.385061 -0.731957 3 6 0 -2.032762 1.711474 0.153644 4 6 0 -0.866495 2.284041 -0.162822 5 1 0 1.184444 1.991901 0.541562 6 1 0 -0.188220 -0.038642 -1.398870 7 1 0 -2.991697 2.231933 0.124729 8 1 0 -0.799156 3.333927 -0.464415 9 6 0 1.737322 -0.509519 -0.551843 10 6 0 -2.105558 0.297903 0.612382 11 8 0 -2.007995 -0.140177 1.732071 12 8 0 1.812237 -1.674104 -0.872761 13 8 0 -2.298971 -0.511608 -0.485946 14 8 0 2.774195 0.132175 0.093162 15 6 0 3.921785 -0.688377 0.443276 16 1 0 4.701219 0.054249 0.640889 17 1 0 3.669815 -1.266980 1.337402 18 1 0 4.188109 -1.352037 -0.387263 19 6 0 -2.265360 -1.949096 -0.263295 20 1 0 -2.679145 -2.205306 0.718356 21 1 0 -2.878708 -2.342084 -1.080371 22 1 0 -1.220706 -2.271047 -0.345681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338102 0.000000 3 C 2.458503 3.061105 0.000000 4 C 1.472573 2.454075 1.337222 0.000000 5 H 1.097446 2.137545 3.252619 2.188116 0.000000 6 H 2.139270 1.102049 2.979184 2.717117 3.126115 7 H 3.474299 4.111218 1.091454 2.145201 4.203751 8 H 2.186051 3.266428 2.129821 1.094420 2.597632 9 C 2.492881 1.473781 4.432161 3.838643 2.785375 10 C 2.895241 3.004538 1.487925 2.465960 3.701183 11 O 3.468027 3.611815 2.433240 3.281840 4.019296 12 O 3.600927 2.403812 5.224908 4.831825 3.979200 13 O 3.424291 3.025427 2.328527 3.157855 4.411067 14 O 2.764609 2.357777 5.060106 4.236823 2.487358 15 C 4.200513 3.701452 6.426492 5.668355 3.832309 16 H 4.605407 4.356410 6.951999 6.051228 4.016474 17 H 4.541227 4.069181 6.541548 5.953026 4.175013 18 H 4.774216 4.019270 6.955351 6.230607 4.589841 19 C 4.405816 3.710014 3.691573 4.459413 5.299095 20 H 4.928061 4.408589 4.009723 4.921017 5.707462 21 H 5.187800 4.418327 4.320850 5.127565 6.158190 22 H 4.160317 3.232149 4.095025 4.572497 4.974402 6 7 8 9 10 6 H 0.000000 7 H 3.916165 0.000000 8 H 3.552559 2.523632 0.000000 9 C 2.155666 5.507898 4.605806 0.000000 10 C 2.799032 2.182549 3.476150 4.095739 0.000000 11 O 3.622800 3.029542 4.284302 4.402281 1.206290 12 O 2.636922 6.271356 5.662729 1.210313 4.630722 13 O 2.347849 2.894791 4.127718 4.036832 1.378057 14 O 3.321331 6.136407 4.830211 1.379459 4.910096 15 C 4.550583 7.511719 6.268183 2.407100 6.109845 16 H 5.298666 8.011847 6.498624 3.244245 6.811196 17 H 4.886761 7.621595 6.662326 2.806692 6.027391 18 H 4.679809 8.040933 6.843758 2.596782 6.582692 19 C 3.042017 4.261354 5.486396 4.263461 2.416889 20 H 3.921961 4.487669 5.967949 4.898395 2.570270 21 H 3.556122 4.731455 6.076269 4.994534 3.229970 22 H 2.675605 4.861536 5.622058 3.448973 2.881033 11 12 13 14 15 11 O 0.000000 12 O 4.871576 0.000000 13 O 2.267648 4.289878 0.000000 14 O 5.062562 2.262965 5.146536 0.000000 15 C 6.092931 2.674659 6.292258 1.453565 0.000000 16 H 6.800150 3.691145 7.112848 2.004869 1.094560 17 H 5.801980 2.915675 6.286619 2.075549 1.094409 18 H 6.659722 2.446263 6.542038 2.105433 1.095978 19 C 2.705533 4.132054 1.455017 5.464051 6.353693 20 H 2.396417 4.794407 2.112697 5.966037 6.778570 21 H 3.676461 4.742812 2.009994 6.281277 7.162608 22 H 3.078552 3.135745 2.068321 4.682658 5.438061 16 17 18 19 20 16 H 0.000000 17 H 1.815096 0.000000 18 H 1.816045 1.802868 0.000000 19 C 7.305078 6.184966 6.482215 0.000000 20 H 7.718896 6.447709 7.007827 1.095674 0.000000 21 H 8.133907 7.062905 7.169414 1.094646 1.814925 22 H 6.438130 5.268596 5.486492 1.096240 1.806527 21 22 21 H 0.000000 22 H 1.814879 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4559940 0.5589997 0.4654037 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4337004661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000053 0.000130 -0.000062 Rot= 1.000000 0.000023 -0.000043 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222475203423 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.24D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.27D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.44D-07 Max=6.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.84D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=1.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096840 -0.000264170 0.000045867 2 6 0.000064219 -0.000333140 0.000157619 3 6 0.000057759 0.000045367 0.000049967 4 6 0.000154275 -0.000171813 0.000049472 5 1 0.000014039 -0.000016971 -0.000009118 6 1 0.000001517 -0.000038642 0.000030980 7 1 0.000016698 0.000020060 0.000001738 8 1 0.000025023 -0.000016173 0.000002265 9 6 0.000259809 -0.000131903 -0.000039999 10 6 -0.000327335 0.000071262 0.000111986 11 8 -0.001286108 0.000175420 0.000132705 12 8 0.000740858 -0.000035658 -0.000319745 13 8 0.000074720 0.000093861 0.000036678 14 8 0.000190524 0.000054018 0.000004940 15 6 0.000419425 0.000334406 -0.000274770 16 1 0.000016275 0.000041706 -0.000024242 17 1 0.000061429 0.000016063 -0.000032268 18 1 0.000039166 0.000046465 -0.000031767 19 6 -0.000469089 0.000081521 0.000085993 20 1 -0.000066271 0.000025304 -0.000009573 21 1 -0.000027231 0.000019953 -0.000003148 22 1 -0.000056541 -0.000016935 0.000034421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286108 RMS 0.000231307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008501632 at pt 48 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.56053 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409187 1.545207 -0.094147 2 6 0 0.580987 0.380240 -0.729615 3 6 0 -2.031952 1.712174 0.154292 4 6 0 -0.864151 2.281524 -0.162093 5 1 0 1.187069 1.989060 0.540239 6 1 0 -0.188407 -0.045577 -1.393849 7 1 0 -2.989285 2.235735 0.124968 8 1 0 -0.794717 3.331292 -0.464023 9 6 0 1.741169 -0.511266 -0.552379 10 6 0 -2.110437 0.299180 0.613480 11 8 0 -2.022172 -0.138420 1.734105 12 8 0 1.820435 -1.674669 -0.876349 13 8 0 -2.298207 -0.510531 -0.485735 14 8 0 2.776291 0.132874 0.093212 15 6 0 3.928044 -0.683500 0.439179 16 1 0 4.704776 0.061991 0.636673 17 1 0 3.680417 -1.264974 1.332650 18 1 0 4.195431 -1.344345 -0.393265 19 6 0 -2.272376 -1.947956 -0.261986 20 1 0 -2.691583 -2.201648 0.718040 21 1 0 -2.883998 -2.338747 -1.081422 22 1 0 -1.228918 -2.274740 -0.339654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338089 0.000000 3 C 2.459422 3.063134 0.000000 4 C 1.472470 2.454665 1.337168 0.000000 5 H 1.097521 2.137327 3.253877 2.187763 0.000000 6 H 2.139377 1.102040 2.980786 2.718317 3.126080 7 H 3.474831 4.113394 1.091541 2.144923 4.204192 8 H 2.185473 3.266773 2.129461 1.094530 2.595690 9 C 2.492636 1.473845 4.436160 3.839230 2.784327 10 C 2.898590 3.009026 1.487806 2.466664 3.706023 11 O 3.476868 3.621514 2.433229 3.285225 4.031218 12 O 3.601537 2.404250 5.231999 4.834111 3.978793 13 O 3.421897 3.023691 2.328292 3.155444 4.409957 14 O 2.762783 2.357455 5.061336 4.234937 2.484127 15 C 4.199277 3.701407 6.429772 5.667276 3.829587 16 H 4.602838 4.355877 6.952647 6.047917 4.012126 17 H 4.542446 4.070151 6.548518 5.955249 4.175337 18 H 4.772278 4.018897 6.958623 6.228944 4.586204 19 C 4.406942 3.712257 3.691564 4.458876 5.302021 20 H 4.930856 4.412660 4.008857 4.920668 5.712932 21 H 5.186991 4.418460 4.320062 5.125608 6.159001 22 H 4.163611 3.236780 4.096868 4.574289 4.979076 6 7 8 9 10 6 H 0.000000 7 H 3.918687 0.000000 8 H 3.554635 2.522555 0.000000 9 C 2.155969 5.511988 4.604756 0.000000 10 C 2.800433 2.182032 3.476469 4.104988 0.000000 11 O 3.627039 3.026754 4.286877 4.419249 1.206269 12 O 2.637649 6.279117 5.662922 1.210267 4.644074 13 O 2.343525 2.896985 4.125597 4.039926 1.378101 14 O 3.321540 6.137174 4.826229 1.379559 4.917159 15 C 4.551055 7.514659 6.264088 2.407337 6.120400 16 H 5.298851 8.011590 6.491863 3.244292 6.819379 17 H 4.887588 7.628786 6.661870 2.807506 6.041338 18 H 4.680385 8.043985 6.838726 2.596679 6.593837 19 C 3.040245 4.262272 5.485868 4.272815 2.417082 20 H 3.921047 4.486729 5.967311 4.911278 2.569592 21 H 3.552810 4.732056 6.074177 5.001175 3.229513 22 H 2.676408 4.864067 5.624197 3.460709 2.882812 11 12 13 14 15 11 O 0.000000 12 O 4.892869 0.000000 13 O 2.267676 4.297791 0.000000 14 O 5.078522 2.262946 5.147784 0.000000 15 C 6.113838 2.674892 6.296950 1.453511 0.000000 16 H 6.818823 3.691158 7.115430 2.004851 1.094565 17 H 5.826647 2.916686 6.294414 2.075482 1.094404 18 H 6.681209 2.446036 6.547605 2.105421 1.095982 19 C 2.705809 4.147678 1.454965 5.472208 6.366764 20 H 2.395290 4.814363 2.112747 5.978131 6.797205 21 H 3.675783 4.755497 2.010067 6.287095 7.173283 22 H 3.081168 3.153836 2.068127 4.693152 5.452786 16 17 18 19 20 16 H 0.000000 17 H 1.815084 0.000000 18 H 1.816036 1.802865 0.000000 19 C 7.316292 6.200409 6.497239 0.000000 20 H 7.735425 6.469736 7.028580 1.095694 0.000000 21 H 8.142782 7.076177 7.181972 1.094658 1.814907 22 H 6.451531 5.283729 5.503824 1.096186 1.806502 21 22 21 H 0.000000 22 H 1.814830 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4576572 0.5571023 0.4641759 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2816769919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000051 0.000127 -0.000061 Rot= 1.000000 0.000023 -0.000043 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222564011574 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=3.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.23D-05 Max=8.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.41D-07 Max=6.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.84D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=1.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095047 -0.000256363 0.000051491 2 6 0.000067941 -0.000320019 0.000154892 3 6 0.000055976 0.000041174 0.000044782 4 6 0.000150070 -0.000168466 0.000050627 5 1 0.000013444 -0.000016610 -0.000007705 6 1 0.000002162 -0.000037034 0.000029812 7 1 0.000016293 0.000019118 0.000000901 8 1 0.000024336 -0.000015869 0.000002475 9 6 0.000256010 -0.000125081 -0.000037997 10 6 -0.000320220 0.000068078 0.000106366 11 8 -0.001252665 0.000176557 0.000119168 12 8 0.000718909 -0.000028358 -0.000310169 13 8 0.000067194 0.000083448 0.000039622 14 8 0.000193539 0.000051792 0.000003634 15 6 0.000410518 0.000322525 -0.000271364 16 1 0.000016075 0.000040055 -0.000023520 17 1 0.000059937 0.000015300 -0.000032230 18 1 0.000038047 0.000045423 -0.000031357 19 6 -0.000464243 0.000076707 0.000088500 20 1 -0.000065497 0.000025092 -0.000009876 21 1 -0.000026335 0.000019063 -0.000002806 22 1 -0.000056538 -0.000016531 0.000034755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252665 RMS 0.000225417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008761297 at pt 48 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.73401 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410631 1.541339 -0.093316 2 6 0 0.582015 0.375492 -0.727252 3 6 0 -2.031147 1.712831 0.154880 4 6 0 -0.861811 2.278993 -0.161328 5 1 0 1.189638 1.986200 0.539108 6 1 0 -0.188464 -0.052390 -1.388881 7 1 0 -2.986878 2.239466 0.125069 8 1 0 -0.790290 3.328643 -0.463583 9 6 0 1.745054 -0.512961 -0.552899 10 6 0 -2.115327 0.300439 0.614525 11 8 0 -2.036334 -0.136605 1.736038 12 8 0 1.828592 -1.675165 -0.879918 13 8 0 -2.297504 -0.509538 -0.485486 14 8 0 2.778471 0.133564 0.093249 15 6 0 3.934325 -0.678674 0.435031 16 1 0 4.708367 0.069630 0.632476 17 1 0 3.691023 -1.263053 1.327787 18 1 0 4.202744 -1.336648 -0.399359 19 6 0 -2.279493 -1.946856 -0.260612 20 1 0 -2.704231 -2.197958 0.717721 21 1 0 -2.889270 -2.335484 -1.082465 22 1 0 -1.237267 -2.278481 -0.333417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338075 0.000000 3 C 2.460343 3.065166 0.000000 4 C 1.472368 2.455243 1.337114 0.000000 5 H 1.097595 2.137113 3.255122 2.187415 0.000000 6 H 2.139480 1.102031 2.982396 2.719491 3.126045 7 H 3.475362 4.115561 1.091630 2.144643 4.204624 8 H 2.184895 3.267085 2.129101 1.094641 2.593773 9 C 2.492398 1.473909 4.440134 3.839802 2.783302 10 C 2.901954 3.013578 1.487687 2.467373 3.710832 11 O 3.485638 3.631225 2.433209 3.288559 4.042999 12 O 3.602118 2.404674 5.238980 4.836322 3.978378 13 O 3.419632 3.022144 2.328076 3.153125 4.408930 14 O 2.761033 2.357153 5.062638 4.233123 2.481016 15 C 4.198099 3.701372 6.433090 5.666248 3.826969 16 H 4.600352 4.355364 6.953363 6.044691 4.007918 17 H 4.543691 4.071112 6.555519 5.957504 4.175714 18 H 4.770387 4.018534 6.961889 6.227297 4.582668 19 C 4.408204 3.714739 3.691561 4.458417 5.305031 20 H 4.933810 4.417013 4.008005 4.920399 5.718505 21 H 5.186282 4.418754 4.319289 5.123718 6.159866 22 H 4.167042 3.241676 4.098689 4.576150 4.983841 6 7 8 9 10 6 H 0.000000 7 H 3.921196 0.000000 8 H 3.556650 2.521471 0.000000 9 C 2.156266 5.516038 4.603680 0.000000 10 C 2.801951 2.181512 3.476789 4.114248 0.000000 11 O 3.631369 3.023983 4.289395 4.436188 1.206250 12 O 2.638362 6.286739 5.663036 1.210223 4.657345 13 O 2.339478 2.899144 4.123567 4.043121 1.378142 14 O 3.321745 6.138003 4.822307 1.379657 4.924310 15 C 4.551514 7.517624 6.260039 2.407567 6.131001 16 H 5.299031 8.011395 6.485194 3.244341 6.827620 17 H 4.888395 7.636002 6.661445 2.808276 6.055324 18 H 4.680938 8.047004 6.833700 2.596589 6.605000 19 C 3.038815 4.263149 5.485419 4.282343 2.417261 20 H 3.920500 4.485740 5.966739 4.924411 2.568938 21 H 3.549756 4.732635 6.072156 5.007893 3.229064 22 H 2.677587 4.866538 5.626417 3.472674 2.884512 11 12 13 14 15 11 O 0.000000 12 O 4.914066 0.000000 13 O 2.267699 4.305686 0.000000 14 O 5.094516 2.262924 5.149178 0.000000 15 C 6.134756 2.675107 6.301718 1.453460 0.000000 16 H 6.837497 3.691172 7.118111 2.004832 1.094570 17 H 5.851339 2.917610 6.302238 2.075422 1.094399 18 H 6.702695 2.445839 6.553224 2.105407 1.095986 19 C 2.706058 4.163378 1.454915 5.480545 6.379949 20 H 2.394208 4.834485 2.112794 5.990491 6.816052 21 H 3.675123 4.768152 2.010137 6.292996 7.183960 22 H 3.083632 3.172088 2.067943 4.703845 5.467656 16 17 18 19 20 16 H 0.000000 17 H 1.815073 0.000000 18 H 1.816027 1.802861 0.000000 19 C 7.327620 6.215920 6.512373 0.000000 20 H 7.752150 6.491956 7.049541 1.095714 0.000000 21 H 8.151668 7.089406 7.194510 1.094670 1.814889 22 H 6.465070 5.298937 5.521333 1.096135 1.806477 21 22 21 H 0.000000 22 H 1.814783 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593564 0.5552033 0.4629387 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1288027098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000048 0.000124 -0.000060 Rot= 1.000000 0.000022 -0.000043 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222650597975 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=3.54D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.22D-05 Max=8.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.24D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.37D-07 Max=6.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.84D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093230 -0.000248676 0.000056411 2 6 0.000070994 -0.000307550 0.000152261 3 6 0.000054274 0.000037251 0.000040117 4 6 0.000145898 -0.000165050 0.000051642 5 1 0.000012885 -0.000016232 -0.000006448 6 1 0.000002724 -0.000035514 0.000028732 7 1 0.000015901 0.000018212 0.000000162 8 1 0.000023653 -0.000015557 0.000002673 9 6 0.000251820 -0.000118718 -0.000035956 10 6 -0.000312963 0.000065015 0.000101083 11 8 -0.001219255 0.000177295 0.000106258 12 8 0.000697076 -0.000021813 -0.000300420 13 8 0.000060324 0.000073769 0.000042284 14 8 0.000195739 0.000049643 0.000002368 15 6 0.000401456 0.000311159 -0.000267849 16 1 0.000015837 0.000038473 -0.000022806 17 1 0.000058456 0.000014583 -0.000032180 18 1 0.000036934 0.000044426 -0.000030925 19 6 -0.000458535 0.000072270 0.000090343 20 1 -0.000064617 0.000024872 -0.000010245 21 1 -0.000025370 0.000018211 -0.000002504 22 1 -0.000056460 -0.000016068 0.000035000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219255 RMS 0.000219557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.009044304 at pt 48 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.90748 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412085 1.537488 -0.092392 2 6 0 0.583112 0.370812 -0.724868 3 6 0 -2.030346 1.713446 0.155413 4 6 0 -0.859475 2.276451 -0.160528 5 1 0 1.192158 1.983324 0.538154 6 1 0 -0.188402 -0.059093 -1.383958 7 1 0 -2.984475 2.243129 0.125042 8 1 0 -0.785874 3.325983 -0.463094 9 6 0 1.748971 -0.514608 -0.553401 10 6 0 -2.120225 0.301681 0.615519 11 8 0 -2.050478 -0.134736 1.737871 12 8 0 1.836706 -1.675596 -0.883464 13 8 0 -2.296858 -0.508625 -0.485202 14 8 0 2.780728 0.134246 0.093271 15 6 0 3.940628 -0.673894 0.430830 16 1 0 4.711988 0.077174 0.628299 17 1 0 3.701634 -1.261216 1.322812 18 1 0 4.210048 -1.328937 -0.405546 19 6 0 -2.286702 -1.945793 -0.259181 20 1 0 -2.717080 -2.194235 0.717387 21 1 0 -2.894511 -2.332291 -1.083509 22 1 0 -1.245744 -2.282262 -0.326974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338062 0.000000 3 C 2.461267 3.067201 0.000000 4 C 1.472268 2.455809 1.337060 0.000000 5 H 1.097667 2.136904 3.256357 2.187071 0.000000 6 H 2.139579 1.102022 2.984010 2.720641 3.126009 7 H 3.475892 4.117717 1.091718 2.144361 4.205048 8 H 2.184316 3.267366 2.128740 1.094752 2.591880 9 C 2.492166 1.473973 4.444083 3.840358 2.782300 10 C 2.905331 3.018186 1.487568 2.468087 3.715614 11 O 3.494340 3.640942 2.433178 3.291843 4.054651 12 O 3.602673 2.405086 5.245852 4.838461 3.977957 13 O 3.417492 3.020774 2.327879 3.150894 4.407982 14 O 2.759354 2.356870 5.064007 4.231375 2.478017 15 C 4.196974 3.701346 6.436441 5.665265 3.824449 16 H 4.597943 4.354871 6.954141 6.041545 4.003840 17 H 4.544963 4.072062 6.562548 5.959791 4.176147 18 H 4.768541 4.018181 6.965147 6.225666 4.579225 19 C 4.409594 3.717440 3.691564 4.458033 5.308124 20 H 4.936919 4.421632 4.007167 4.920209 5.724183 21 H 5.185661 4.419191 4.318530 5.121891 6.160778 22 H 4.170601 3.246819 4.100485 4.578074 4.988691 6 7 8 9 10 6 H 0.000000 7 H 3.923689 0.000000 8 H 3.558610 2.520382 0.000000 9 C 2.156556 5.520046 4.602579 0.000000 10 C 2.803570 2.180990 3.477111 4.123515 0.000000 11 O 3.635776 3.021226 4.291858 4.453094 1.206233 12 O 2.639061 6.294226 5.663076 1.210179 4.670533 13 O 2.335686 2.901270 4.121624 4.046408 1.378181 14 O 3.321946 6.138890 4.818442 1.379753 4.931543 15 C 4.551959 7.520611 6.256032 2.407788 6.141644 16 H 5.299205 8.011253 6.478610 3.244394 6.835912 17 H 4.889181 7.643242 6.661050 2.809002 6.069345 18 H 4.681469 8.049990 6.828676 2.596515 6.616180 19 C 3.037700 4.263987 5.485043 4.292029 2.417428 20 H 3.920292 4.484704 5.966230 4.937779 2.568308 21 H 3.546931 4.733198 6.070200 5.014669 3.228626 22 H 2.679116 4.868949 5.628714 3.484851 2.886134 11 12 13 14 15 11 O 0.000000 12 O 4.935165 0.000000 13 O 2.267719 4.313558 0.000000 14 O 5.110540 2.262900 5.150708 0.000000 15 C 6.155681 2.675306 6.306557 1.453411 0.000000 16 H 6.856166 3.691189 7.120882 2.004813 1.094575 17 H 5.876056 2.918444 6.310088 2.075368 1.094394 18 H 6.724175 2.445675 6.558893 2.105392 1.095989 19 C 2.706279 4.179143 1.454868 5.489047 6.393238 20 H 2.393174 4.854758 2.112838 6.003103 6.835103 21 H 3.674483 4.780761 2.010203 6.298965 7.194625 22 H 3.085944 3.190490 2.067767 4.714721 5.482661 16 17 18 19 20 16 H 0.000000 17 H 1.815063 0.000000 18 H 1.816020 1.802856 0.000000 19 C 7.339052 6.231494 6.527610 0.000000 20 H 7.769060 6.514365 7.070701 1.095734 0.000000 21 H 8.160553 7.102584 7.207017 1.094682 1.814873 22 H 6.478739 5.314215 5.539013 1.096084 1.806452 21 22 21 H 0.000000 22 H 1.814739 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4610927 0.5533043 0.4616934 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9752417301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000046 0.000122 -0.000059 Rot= 1.000000 0.000022 -0.000043 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222734972046 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=3.52D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.21D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.23D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=6.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.84D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091381 -0.000241112 0.000060668 2 6 0.000073440 -0.000295674 0.000149686 3 6 0.000052644 0.000033586 0.000035943 4 6 0.000141757 -0.000161568 0.000052520 5 1 0.000012357 -0.000015842 -0.000005326 6 1 0.000003210 -0.000034072 0.000027726 7 1 0.000015521 0.000017341 -0.000000486 8 1 0.000022973 -0.000015239 0.000002856 9 6 0.000247271 -0.000112782 -0.000033887 10 6 -0.000305588 0.000062064 0.000096128 11 8 -0.001185909 0.000177646 0.000093956 12 8 0.000675345 -0.000015981 -0.000290502 13 8 0.000054090 0.000064794 0.000044687 14 8 0.000197178 0.000047564 0.000001120 15 6 0.000392242 0.000300270 -0.000264224 16 1 0.000015561 0.000036953 -0.000022099 17 1 0.000056982 0.000013911 -0.000032118 18 1 0.000035825 0.000043470 -0.000030468 19 6 -0.000451996 0.000068183 0.000091573 20 1 -0.000063633 0.000024643 -0.000010676 21 1 -0.000024339 0.000017395 -0.000002235 22 1 -0.000056312 -0.000015549 0.000035158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185909 RMS 0.000213720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 11 Maximum DWI gradient std dev = 0.009357222 at pt 71 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.08096 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413548 1.533654 -0.091380 2 6 0 0.584273 0.366194 -0.722461 3 6 0 -2.029548 1.714022 0.155896 4 6 0 -0.857144 2.273896 -0.159693 5 1 0 1.194634 1.980436 0.537364 6 1 0 -0.188233 -0.065696 -1.379072 7 1 0 -2.982076 2.246727 0.124897 8 1 0 -0.781470 3.323311 -0.462557 9 6 0 1.752917 -0.516210 -0.553883 10 6 0 -2.125129 0.302908 0.616464 11 8 0 -2.064605 -0.132813 1.739605 12 8 0 1.844777 -1.675968 -0.886982 13 8 0 -2.296264 -0.507790 -0.484882 14 8 0 2.783059 0.134920 0.093279 15 6 0 3.946950 -0.669156 0.426576 16 1 0 4.715636 0.084631 0.624141 17 1 0 3.712251 -1.259460 1.317723 18 1 0 4.217342 -1.321207 -0.411825 19 6 0 -2.293994 -1.944764 -0.257698 20 1 0 -2.730123 -2.190478 0.717027 21 1 0 -2.899705 -2.329166 -1.084561 22 1 0 -1.254342 -2.286075 -0.320329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338048 0.000000 3 C 2.462193 3.069236 0.000000 4 C 1.472169 2.456362 1.337007 0.000000 5 H 1.097739 2.136698 3.257582 2.186732 0.000000 6 H 2.139675 1.102013 2.985626 2.721768 3.125973 7 H 3.476421 4.119862 1.091808 2.144077 4.205465 8 H 2.183738 3.267620 2.128379 1.094863 2.590008 9 C 2.491939 1.474037 4.448006 3.840898 2.781321 10 C 2.908722 3.022844 1.487448 2.468807 3.720375 11 O 3.502979 3.650662 2.433139 3.295080 4.066183 12 O 3.603203 2.405487 5.252620 4.840532 3.977530 13 O 3.415467 3.019567 2.327699 3.148745 4.407111 14 O 2.757742 2.356603 5.065438 4.229691 2.475123 15 C 4.195901 3.701329 6.439824 5.664326 3.822023 16 H 4.595606 4.354397 6.954974 6.038472 3.999883 17 H 4.546262 4.073003 6.569603 5.962108 4.176636 18 H 4.766736 4.017837 6.968397 6.224046 4.575869 19 C 4.411104 3.720343 3.691572 4.457717 5.311294 20 H 4.940177 4.426502 4.006344 4.920094 5.729967 21 H 5.185117 4.419750 4.317786 5.120120 6.161731 22 H 4.174279 3.252191 4.102256 4.580056 4.993620 6 7 8 9 10 6 H 0.000000 7 H 3.926166 0.000000 8 H 3.560520 2.519287 0.000000 9 C 2.156841 5.524013 4.601454 0.000000 10 C 2.805281 2.180465 3.477434 4.132785 0.000000 11 O 3.640251 3.018484 4.294270 4.469961 1.206218 12 O 2.639746 6.301582 5.663047 1.210137 4.683637 13 O 2.332128 2.903366 4.119762 4.049778 1.378217 14 O 3.322144 6.139829 4.814629 1.379848 4.938851 15 C 4.552391 7.523615 6.252064 2.408002 6.152326 16 H 5.299376 8.011158 6.472104 3.244449 6.844251 17 H 4.889944 7.650502 6.660684 2.809683 6.083400 18 H 4.681983 8.052940 6.823653 2.596457 6.627373 19 C 3.036875 4.264789 5.484735 4.301858 2.417582 20 H 3.920400 4.483624 5.965781 4.951367 2.567703 21 H 3.544308 4.733748 6.068304 5.021486 3.228199 22 H 2.680972 4.871302 5.631079 3.497224 2.887678 11 12 13 14 15 11 O 0.000000 12 O 4.956163 0.000000 13 O 2.267734 4.321405 0.000000 14 O 5.126589 2.262875 5.152365 0.000000 15 C 6.176609 2.675488 6.311459 1.453364 0.000000 16 H 6.874824 3.691210 7.123737 2.004793 1.094579 17 H 5.900794 2.919189 6.317962 2.075321 1.094389 18 H 6.745650 2.445546 6.564606 2.105375 1.095992 19 C 2.706475 4.194958 1.454823 5.497703 6.406621 20 H 2.392188 4.875169 2.112879 6.015955 6.854348 21 H 3.673864 4.793310 2.010265 6.304985 7.205266 22 H 3.088105 3.209028 2.067601 4.725769 5.497794 16 17 18 19 20 16 H 0.000000 17 H 1.815053 0.000000 18 H 1.816012 1.802850 0.000000 19 C 7.350578 6.247125 6.542941 0.000000 20 H 7.786146 6.536957 7.092053 1.095753 0.000000 21 H 8.169425 7.115701 7.219482 1.094693 1.814859 22 H 6.492527 5.329559 5.556858 1.096035 1.806427 21 22 21 H 0.000000 22 H 1.814698 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628666 0.5514063 0.4604409 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8211490376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000044 0.000120 -0.000059 Rot= 1.000000 0.000022 -0.000043 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222817140046 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=3.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.19D-05 Max=8.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.21D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.31D-07 Max=6.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089492 -0.000233671 0.000064314 2 6 0.000075335 -0.000284337 0.000147125 3 6 0.000051080 0.000030166 0.000032232 4 6 0.000137643 -0.000158026 0.000053266 5 1 0.000011857 -0.000015443 -0.000004328 6 1 0.000003630 -0.000032699 0.000026780 7 1 0.000015152 0.000016503 -0.000001048 8 1 0.000022297 -0.000014915 0.000003027 9 6 0.000242391 -0.000107238 -0.000031804 10 6 -0.000298101 0.000059216 0.000091486 11 8 -0.001152659 0.000177625 0.000082241 12 8 0.000653702 -0.000010826 -0.000280423 13 8 0.000048467 0.000056491 0.000046851 14 8 0.000197911 0.000045558 -0.000000122 15 6 0.000382873 0.000289815 -0.000260484 16 1 0.000015250 0.000035490 -0.000021399 17 1 0.000055513 0.000013283 -0.000032044 18 1 0.000034720 0.000042552 -0.000029985 19 6 -0.000444661 0.000064416 0.000092238 20 1 -0.000062549 0.000024406 -0.000011165 21 1 -0.000023245 0.000016612 -0.000001995 22 1 -0.000056098 -0.000014979 0.000035237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152659 RMS 0.000207901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.009694170 at pt 71 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.25443 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415019 1.529836 -0.090285 2 6 0 0.585492 0.361634 -0.720030 3 6 0 -2.028752 1.714558 0.156334 4 6 0 -0.854816 2.271331 -0.158824 5 1 0 1.197069 1.977539 0.536727 6 1 0 -0.187964 -0.072206 -1.374216 7 1 0 -2.979678 2.250261 0.124644 8 1 0 -0.777077 3.320629 -0.461972 9 6 0 1.756888 -0.517772 -0.554344 10 6 0 -2.130039 0.304119 0.617363 11 8 0 -2.078712 -0.130839 1.741243 12 8 0 1.852801 -1.676285 -0.890471 13 8 0 -2.295718 -0.507029 -0.484528 14 8 0 2.785457 0.135587 0.093272 15 6 0 3.953290 -0.664455 0.422268 16 1 0 4.719305 0.092006 0.620003 17 1 0 3.722872 -1.257782 1.312519 18 1 0 4.224629 -1.313450 -0.418199 19 6 0 -2.301361 -1.943764 -0.256171 20 1 0 -2.743352 -2.186688 0.716632 21 1 0 -2.904841 -2.326107 -1.085630 22 1 0 -1.263052 -2.289913 -0.313487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338034 0.000000 3 C 2.463121 3.071269 0.000000 4 C 1.472072 2.456905 1.336954 0.000000 5 H 1.097808 2.136496 3.258800 2.186398 0.000000 6 H 2.139768 1.102003 2.987242 2.722873 3.125936 7 H 3.476950 4.121993 1.091898 2.143791 4.205877 8 H 2.183160 3.267850 2.128017 1.094974 2.588154 9 C 2.491718 1.474101 4.451903 3.841423 2.780362 10 C 2.912125 3.027547 1.487328 2.469531 3.725115 11 O 3.511558 3.660380 2.433090 3.298272 4.077605 12 O 3.603710 2.405875 5.259285 4.842538 3.977098 13 O 3.413553 3.018511 2.327536 3.146676 4.406314 14 O 2.756192 2.356354 5.066926 4.228066 2.472330 15 C 4.194875 3.701319 6.443233 5.663425 3.819684 16 H 4.593336 4.353941 6.955857 6.035466 3.996038 17 H 4.547589 4.073931 6.576683 5.964454 4.177181 18 H 4.764969 4.017502 6.971635 6.222435 4.572594 19 C 4.412724 3.723432 3.691585 4.457465 5.314538 20 H 4.943579 4.431607 4.005535 4.920053 5.735858 21 H 5.184639 4.420412 4.317057 5.118400 6.162717 22 H 4.178065 3.257775 4.104000 4.582087 4.998620 6 7 8 9 10 6 H 0.000000 7 H 3.928627 0.000000 8 H 3.562383 2.518186 0.000000 9 C 2.157120 5.527938 4.600308 0.000000 10 C 2.807074 2.179938 3.477759 4.142054 0.000000 11 O 3.644785 3.015754 4.296632 4.486788 1.206205 12 O 2.640417 6.308810 5.662952 1.210096 4.696657 13 O 2.328786 2.905433 4.117979 4.053222 1.378251 14 O 3.322338 6.140816 4.810867 1.379942 4.946229 15 C 4.552812 7.526633 6.248131 2.408208 6.163042 16 H 5.299544 8.011104 6.465670 3.244509 6.852629 17 H 4.890683 7.657780 6.660346 2.810318 6.097487 18 H 4.682481 8.055852 6.818627 2.596417 6.638579 19 C 3.036314 4.265558 5.484490 4.311814 2.417724 20 H 3.920802 4.482501 5.965391 4.965161 2.567124 21 H 3.541861 4.734291 6.066462 5.028326 3.227785 22 H 2.683130 4.873597 5.633507 3.509777 2.889144 11 12 13 14 15 11 O 0.000000 12 O 4.977059 0.000000 13 O 2.267746 4.329222 0.000000 14 O 5.142658 2.262847 5.154139 0.000000 15 C 6.197539 2.675656 6.316420 1.453320 0.000000 16 H 6.893467 3.691237 7.126667 2.004773 1.094584 17 H 5.925554 2.919841 6.325855 2.075280 1.094384 18 H 6.767117 2.445456 6.570361 2.105357 1.095994 19 C 2.706646 4.210812 1.454781 5.506498 6.420090 20 H 2.391252 4.895704 2.112917 6.029035 6.873780 21 H 3.673268 4.805780 2.010323 6.311041 7.215872 22 H 3.090116 3.227692 2.067445 4.736975 5.513046 16 17 18 19 20 16 H 0.000000 17 H 1.815044 0.000000 18 H 1.816006 1.802843 0.000000 19 C 7.362186 6.262806 6.558360 0.000000 20 H 7.803399 6.559725 7.113588 1.095771 0.000000 21 H 8.178268 7.128746 7.231893 1.094704 1.814846 22 H 6.506424 5.344963 5.574862 1.095987 1.806402 21 22 21 H 0.000000 22 H 1.814658 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4646792 0.5495106 0.4591824 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6666701715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000042 0.000118 -0.000058 Rot= 1.000000 0.000021 -0.000043 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222897105578 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=3.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.18D-05 Max=8.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.20D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.28D-07 Max=6.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087559 -0.000226351 0.000067395 2 6 0.000076731 -0.000273480 0.000144545 3 6 0.000049574 0.000026979 0.000028956 4 6 0.000133553 -0.000154429 0.000053885 5 1 0.000011382 -0.000015039 -0.000003439 6 1 0.000003989 -0.000031388 0.000025885 7 1 0.000014792 0.000015697 -0.000001530 8 1 0.000021626 -0.000014585 0.000003185 9 6 0.000237205 -0.000102054 -0.000029724 10 6 -0.000290521 0.000056464 0.000087150 11 8 -0.001119526 0.000177247 0.000071087 12 8 0.000632142 -0.000006310 -0.000270184 13 8 0.000043430 0.000048827 0.000048790 14 8 0.000197991 0.000043622 -0.000001379 15 6 0.000373356 0.000279758 -0.000256625 16 1 0.000014906 0.000034078 -0.000020703 17 1 0.000054046 0.000012696 -0.000031957 18 1 0.000033616 0.000041666 -0.000029477 19 6 -0.000436572 0.000060942 0.000092386 20 1 -0.000061368 0.000024161 -0.000011710 21 1 -0.000022090 0.000015860 -0.000001776 22 1 -0.000055821 -0.000014361 0.000035240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119526 RMS 0.000202095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.010062344 at pt 71 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 19.42791 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416500 1.526032 -0.089111 2 6 0 0.586765 0.357126 -0.717574 3 6 0 -2.027958 1.715058 0.156731 4 6 0 -0.852492 2.268755 -0.157920 5 1 0 1.199467 1.974633 0.536232 6 1 0 -0.187604 -0.078631 -1.369385 7 1 0 -2.977282 2.253736 0.124293 8 1 0 -0.772696 3.317937 -0.461339 9 6 0 1.760880 -0.519298 -0.554784 10 6 0 -2.134953 0.305316 0.618218 11 8 0 -2.092802 -0.128816 1.742787 12 8 0 1.860778 -1.676553 -0.893925 13 8 0 -2.295215 -0.506338 -0.484142 14 8 0 2.787919 0.136247 0.093248 15 6 0 3.959645 -0.659788 0.417905 16 1 0 4.722993 0.099307 0.615887 17 1 0 3.733499 -1.256181 1.307197 18 1 0 4.231907 -1.305662 -0.424667 19 6 0 -2.308793 -1.942791 -0.254604 20 1 0 -2.756760 -2.182864 0.716191 21 1 0 -2.909904 -2.323112 -1.086723 22 1 0 -1.271868 -2.293769 -0.306449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338021 0.000000 3 C 2.464051 3.073300 0.000000 4 C 1.471975 2.457438 1.336902 0.000000 5 H 1.097877 2.136297 3.260012 2.186068 0.000000 6 H 2.139857 1.101993 2.988856 2.723957 3.125898 7 H 3.477477 4.124113 1.091990 2.143502 4.206284 8 H 2.182581 3.268057 2.127655 1.095086 2.586318 9 C 2.491503 1.474166 4.455772 3.841933 2.779423 10 C 2.915540 3.032289 1.487209 2.470261 3.729840 11 O 3.520080 3.670095 2.433033 3.301424 4.088925 12 O 3.604194 2.406253 5.265850 4.844480 3.976662 13 O 3.411741 3.017594 2.327390 3.144679 4.405586 14 O 2.754703 2.356119 5.068466 4.226496 2.469631 15 C 4.193895 3.701317 6.446666 5.662561 3.817428 16 H 4.591128 4.353501 6.956783 6.032522 3.992296 17 H 4.548941 4.074848 6.583785 5.966829 4.177782 18 H 4.763237 4.017178 6.974862 6.220830 4.569393 19 C 4.414447 3.726689 3.691602 4.457272 5.317849 20 H 4.947120 4.436935 4.004740 4.920083 5.741855 21 H 5.184217 4.421159 4.316344 5.116724 6.163727 22 H 4.181949 3.263554 4.105716 4.584164 5.003685 6 7 8 9 10 6 H 0.000000 7 H 3.931070 0.000000 8 H 3.564205 2.517079 0.000000 9 C 2.157395 5.531821 4.599142 0.000000 10 C 2.808942 2.179408 3.478085 4.151318 0.000000 11 O 3.649372 3.013035 4.298948 4.503574 1.206194 12 O 2.641076 6.315913 5.662794 1.210056 4.709591 13 O 2.325643 2.907476 4.116268 4.056732 1.378283 14 O 3.322530 6.141845 4.807150 1.380034 4.953671 15 C 4.553221 7.529661 6.244231 2.408408 6.173790 16 H 5.299711 8.011084 6.459303 3.244573 6.861041 17 H 4.891397 7.665074 6.660035 2.810906 6.111604 18 H 4.682967 8.058727 6.813594 2.596396 6.649795 19 C 3.035996 4.266296 5.484304 4.321884 2.417855 20 H 3.921478 4.481338 5.965056 4.979147 2.566570 21 H 3.539564 4.734833 6.064668 5.035170 3.227384 22 H 2.685572 4.875836 5.635992 3.522496 2.890531 11 12 13 14 15 11 O 0.000000 12 O 4.997853 0.000000 13 O 2.267754 4.337004 0.000000 14 O 5.158747 2.262818 5.156021 0.000000 15 C 6.218469 2.675809 6.321433 1.453278 0.000000 16 H 6.912091 3.691272 7.129665 2.004751 1.094588 17 H 5.950334 2.920399 6.333763 2.075246 1.094379 18 H 6.788577 2.445408 6.576153 2.105336 1.095996 19 C 2.706793 4.226693 1.454740 5.515421 6.433636 20 H 2.390367 4.916348 2.112951 6.042334 6.893391 21 H 3.672699 4.818155 2.010377 6.317117 7.226428 22 H 3.091977 3.246468 2.067299 4.748327 5.528410 16 17 18 19 20 16 H 0.000000 17 H 1.815036 0.000000 18 H 1.816000 1.802834 0.000000 19 C 7.373868 6.278530 6.573858 0.000000 20 H 7.820810 6.582666 7.135300 1.095789 0.000000 21 H 8.187070 7.141708 7.244239 1.094715 1.814834 22 H 6.520420 5.360423 5.593020 1.095941 1.806377 21 22 21 H 0.000000 22 H 1.814622 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4665311 0.5476182 0.4579187 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5119421028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000040 0.000116 -0.000058 Rot= 1.000000 0.000021 -0.000042 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222974870083 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.17D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.19D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.25D-07 Max=6.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085583 -0.000219148 0.000069957 2 6 0.000077677 -0.000263058 0.000141919 3 6 0.000048117 0.000024013 0.000026083 4 6 0.000129482 -0.000150778 0.000054384 5 1 0.000010927 -0.000014630 -0.000002647 6 1 0.000004294 -0.000030132 0.000025030 7 1 0.000014441 0.000014921 -0.000001939 8 1 0.000020958 -0.000014251 0.000003328 9 6 0.000231743 -0.000097199 -0.000027656 10 6 -0.000282857 0.000053804 0.000083105 11 8 -0.001086529 0.000176526 0.000060471 12 8 0.000610652 -0.000002395 -0.000259795 13 8 0.000038955 0.000041769 0.000050518 14 8 0.000197470 0.000041757 -0.000002665 15 6 0.000363686 0.000270058 -0.000252645 16 1 0.000014533 0.000032711 -0.000020012 17 1 0.000052579 0.000012148 -0.000031856 18 1 0.000032514 0.000040808 -0.000028941 19 6 -0.000427765 0.000057731 0.000092067 20 1 -0.000060092 0.000023906 -0.000012307 21 1 -0.000020876 0.000015136 -0.000001573 22 1 -0.000055490 -0.000013697 0.000035173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086529 RMS 0.000196298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 41 Maximum DWI gradient std dev = 0.010465829 at pt 71 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 19.60138 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417988 1.522243 -0.087862 2 6 0 0.588088 0.352666 -0.715093 3 6 0 -2.027165 1.715523 0.157092 4 6 0 -0.850172 2.266168 -0.156982 5 1 0 1.201833 1.971721 0.535869 6 1 0 -0.187160 -0.084978 -1.364574 7 1 0 -2.974885 2.257155 0.123852 8 1 0 -0.768326 3.315235 -0.460658 9 6 0 1.764891 -0.520789 -0.555201 10 6 0 -2.139870 0.306500 0.619031 11 8 0 -2.106874 -0.126744 1.744237 12 8 0 1.868705 -1.676776 -0.897341 13 8 0 -2.294751 -0.505713 -0.483724 14 8 0 2.790441 0.136901 0.093206 15 6 0 3.966015 -0.655150 0.413487 16 1 0 4.726696 0.106538 0.611792 17 1 0 3.744131 -1.254654 1.301754 18 1 0 4.239179 -1.297834 -0.431232 19 6 0 -2.316282 -1.941841 -0.253004 20 1 0 -2.770341 -2.179005 0.715693 21 1 0 -2.914880 -2.320179 -1.087849 22 1 0 -1.280781 -2.297634 -0.299218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338007 0.000000 3 C 2.464982 3.075328 0.000000 4 C 1.471880 2.457960 1.336849 0.000000 5 H 1.097945 2.136101 3.261218 2.185742 0.000000 6 H 2.139944 1.101984 2.990468 2.725023 3.125859 7 H 3.478003 4.126219 1.092081 2.143212 4.206686 8 H 2.182003 3.268243 2.127292 1.095198 2.584496 9 C 2.491291 1.474230 4.459613 3.842429 2.778502 10 C 2.918967 3.037067 1.487089 2.470995 3.734549 11 O 3.528551 3.679804 2.432967 3.304537 4.100152 12 O 3.604657 2.406621 5.272317 4.846362 3.976221 13 O 3.410025 3.016804 2.327260 3.142752 4.404923 14 O 2.753269 2.355899 5.070056 4.224977 2.467020 15 C 4.192957 3.701321 6.450120 5.661730 3.815250 16 H 4.588976 4.353077 6.957746 6.029633 3.988650 17 H 4.550320 4.075752 6.590908 5.969230 4.178439 18 H 4.761537 4.016863 6.978074 6.219229 4.566261 19 C 4.416263 3.730101 3.691623 4.457133 5.321223 20 H 4.950797 4.442472 4.003960 4.920181 5.747959 21 H 5.183839 4.421972 4.315647 5.115086 6.164754 22 H 4.185923 3.269513 4.107401 4.586278 5.008806 6 7 8 9 10 6 H 0.000000 7 H 3.933499 0.000000 8 H 3.565988 2.515967 0.000000 9 C 2.157665 5.535663 4.597957 0.000000 10 C 2.810876 2.178876 3.478411 4.160576 0.000000 11 O 3.654006 3.010326 4.301220 4.520315 1.206184 12 O 2.641724 6.322895 5.662578 1.210017 4.722440 13 O 2.322683 2.909496 4.114626 4.060299 1.378313 14 O 3.322719 6.142915 4.803477 1.380124 4.961172 15 C 4.553620 7.532695 6.240358 2.408601 6.184566 16 H 5.299876 8.011092 6.452995 3.244643 6.869482 17 H 4.892085 7.672381 6.659748 2.811447 6.125748 18 H 4.683441 8.061562 6.808552 2.596395 6.661022 19 C 3.035900 4.267006 5.484171 4.332053 2.417975 20 H 3.922409 4.480137 5.964775 4.993314 2.566043 21 H 3.537394 4.735378 6.062916 5.042000 3.226999 22 H 2.688279 4.878020 5.638526 3.535368 2.891839 11 12 13 14 15 11 O 0.000000 12 O 5.018541 0.000000 13 O 2.267758 4.344748 0.000000 14 O 5.174853 2.262787 5.158002 0.000000 15 C 6.239398 2.675948 6.326493 1.453237 0.000000 16 H 6.930695 3.691315 7.132723 2.004729 1.094592 17 H 5.975134 2.920861 6.341683 2.075220 1.094375 18 H 6.810030 2.445404 6.581979 2.105313 1.095998 19 C 2.706917 4.242587 1.454702 5.524459 6.447250 20 H 2.389534 4.937090 2.112983 6.055841 6.913173 21 H 3.672158 4.830418 2.010426 6.323197 7.236922 22 H 3.093688 3.265345 2.067163 4.759812 5.543877 16 17 18 19 20 16 H 0.000000 17 H 1.815028 0.000000 18 H 1.815994 1.802825 0.000000 19 C 7.385613 6.294291 6.589429 0.000000 20 H 7.838372 6.605773 7.157183 1.095806 0.000000 21 H 8.195817 7.154576 7.256507 1.094726 1.814823 22 H 6.534506 5.375933 5.611327 1.095895 1.806351 21 22 21 H 0.000000 22 H 1.814587 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4684231 0.5457303 0.4566509 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3570935847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000039 0.000115 -0.000059 Rot= 1.000000 0.000020 -0.000042 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223050433279 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.15D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.17D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.22D-07 Max=6.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083555 -0.000212060 0.000072042 2 6 0.000078214 -0.000253017 0.000139226 3 6 0.000046705 0.000021258 0.000023585 4 6 0.000125432 -0.000147077 0.000054771 5 1 0.000010492 -0.000014221 -0.000001941 6 1 0.000004550 -0.000028923 0.000024206 7 1 0.000014097 0.000014174 -0.000002278 8 1 0.000020294 -0.000013913 0.000003461 9 6 0.000226027 -0.000092641 -0.000025609 10 6 -0.000275121 0.000051222 0.000079336 11 8 -0.001053686 0.000175481 0.000050366 12 8 0.000589229 0.000000953 -0.000249268 13 8 0.000035014 0.000035280 0.000052055 14 8 0.000196397 0.000039961 -0.000003996 15 6 0.000353872 0.000260679 -0.000248540 16 1 0.000014130 0.000031384 -0.000019324 17 1 0.000051110 0.000011638 -0.000031741 18 1 0.000031412 0.000039974 -0.000028377 19 6 -0.000418283 0.000054755 0.000091321 20 1 -0.000058724 0.000023644 -0.000012954 21 1 -0.000019607 0.000014438 -0.000001379 22 1 -0.000055108 -0.000012991 0.000035038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053686 RMS 0.000190508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 39 Maximum DWI gradient std dev = 0.010908862 at pt 71 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 19.77486 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419485 1.518467 -0.086542 2 6 0 0.589457 0.348251 -0.712587 3 6 0 -2.026373 1.715955 0.157422 4 6 0 -0.847855 2.263571 -0.156010 5 1 0 1.204169 1.968802 0.535630 6 1 0 -0.186638 -0.091253 -1.359781 7 1 0 -2.972487 2.260518 0.123331 8 1 0 -0.763966 3.312524 -0.459927 9 6 0 1.768916 -0.522251 -0.555595 10 6 0 -2.144789 0.307672 0.619804 11 8 0 -2.120930 -0.124625 1.745597 12 8 0 1.876580 -1.676959 -0.900715 13 8 0 -2.294321 -0.505151 -0.483275 14 8 0 2.793020 0.137550 0.093145 15 6 0 3.972397 -0.650538 0.409011 16 1 0 4.730411 0.113706 0.607719 17 1 0 3.754767 -1.253199 1.296188 18 1 0 4.246444 -1.289962 -0.437895 19 6 0 -2.323820 -1.940911 -0.251375 20 1 0 -2.784090 -2.175112 0.715128 21 1 0 -2.919753 -2.317307 -1.089014 22 1 0 -1.289785 -2.301504 -0.291793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337994 0.000000 3 C 2.465916 3.077352 0.000000 4 C 1.471787 2.458474 1.336798 0.000000 5 H 1.098012 2.135908 3.262419 2.185419 0.000000 6 H 2.140028 1.101974 2.992078 2.726072 3.125820 7 H 3.478528 4.128313 1.092174 2.142919 4.207083 8 H 2.181425 3.268410 2.126928 1.095310 2.582689 9 C 2.491084 1.474294 4.463426 3.842910 2.777598 10 C 2.922405 3.041877 1.486970 2.471733 3.739246 11 O 3.536975 3.689508 2.432894 3.307614 4.111294 12 O 3.605100 2.406980 5.278689 4.848185 3.975776 13 O 3.408396 3.016132 2.327145 3.140890 4.404321 14 O 2.751888 2.355693 5.071690 4.223507 2.464492 15 C 4.192057 3.701331 6.453591 5.660929 3.813143 16 H 4.586877 4.352669 6.958743 6.026794 3.985092 17 H 4.551723 4.076642 6.598049 5.971656 4.179149 18 H 4.759867 4.016559 6.981273 6.217631 4.563192 19 C 4.418165 3.733652 3.691647 4.457043 5.324654 20 H 4.954603 4.448207 4.003196 4.920345 5.754169 21 H 5.183494 4.422832 4.314966 5.113482 6.165787 22 H 4.189976 3.275639 4.109055 4.588425 5.013975 6 7 8 9 10 6 H 0.000000 7 H 3.935912 0.000000 8 H 3.567736 2.514850 0.000000 9 C 2.157930 5.539462 4.596753 0.000000 10 C 2.812873 2.178343 3.478739 4.169823 0.000000 11 O 3.658684 3.007625 4.303449 4.537013 1.206176 12 O 2.642361 6.329758 5.662306 1.209979 4.735203 13 O 2.319892 2.911496 4.113049 4.063916 1.378341 14 O 3.322906 6.144019 4.799843 1.380214 4.968729 15 C 4.554009 7.535734 6.236510 2.408787 6.195367 16 H 5.300041 8.011122 6.446742 3.244718 6.877947 17 H 4.892746 7.679698 6.659484 2.811938 6.139917 18 H 4.683907 8.064356 6.803497 2.596416 6.672258 19 C 3.036008 4.267690 5.484087 4.342308 2.418084 20 H 3.923579 4.478899 5.964546 5.007649 2.565543 21 H 3.535328 4.735931 6.061201 5.048800 3.226630 22 H 2.691233 4.880150 5.641104 3.548377 2.893068 11 12 13 14 15 11 O 0.000000 12 O 5.039125 0.000000 13 O 2.267760 4.352447 0.000000 14 O 5.190976 2.262755 5.160073 0.000000 15 C 6.260326 2.676074 6.331593 1.453199 0.000000 16 H 6.949276 3.691370 7.135833 2.004705 1.094596 17 H 5.999955 2.921223 6.349609 2.075200 1.094370 18 H 6.831478 2.445450 6.587836 2.105287 1.095999 19 C 2.707020 4.258482 1.454666 5.533601 6.460923 20 H 2.388754 4.957918 2.113011 6.069549 6.933120 21 H 3.671647 4.842552 2.010471 6.329265 7.247340 22 H 3.095248 3.284312 2.067037 4.771420 5.559440 16 17 18 19 20 16 H 0.000000 17 H 1.815021 0.000000 18 H 1.815990 1.802815 0.000000 19 C 7.397410 6.310081 6.605065 0.000000 20 H 7.856078 6.629043 7.179231 1.095822 0.000000 21 H 8.204495 7.167338 7.268684 1.094737 1.814814 22 H 6.548673 5.391487 5.629777 1.095851 1.806326 21 22 21 H 0.000000 22 H 1.814554 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4703559 0.5438476 0.4553796 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2022457000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000038 0.000114 -0.000059 Rot= 1.000000 0.000019 -0.000042 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223123793569 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.14D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.16D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.19D-07 Max=6.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081477 -0.000205077 0.000073696 2 6 0.000078385 -0.000243319 0.000136447 3 6 0.000045328 0.000018704 0.000021433 4 6 0.000121397 -0.000143325 0.000055049 5 1 0.000010072 -0.000013813 -0.000001311 6 1 0.000004763 -0.000027755 0.000023406 7 1 0.000013761 0.000013454 -0.000002553 8 1 0.000019635 -0.000013570 0.000003582 9 6 0.000220081 -0.000088350 -0.000023592 10 6 -0.000267327 0.000048717 0.000075829 11 8 -0.001021004 0.000174122 0.000040752 12 8 0.000567868 0.000003764 -0.000238612 13 8 0.000031581 0.000029331 0.000053403 14 8 0.000194815 0.000038239 -0.000005384 15 6 0.000343917 0.000251582 -0.000244308 16 1 0.000013703 0.000030092 -0.000018641 17 1 0.000049636 0.000011164 -0.000031611 18 1 0.000030309 0.000039160 -0.000027784 19 6 -0.000408162 0.000051987 0.000090197 20 1 -0.000057268 0.000023373 -0.000013650 21 1 -0.000018285 0.000013764 -0.000001189 22 1 -0.000054680 -0.000012245 0.000034841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021004 RMS 0.000184723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 37 Maximum DWI gradient std dev = 0.011395300 at pt 71 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 19.94833 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420988 1.514702 -0.085155 2 6 0 0.590867 0.343876 -0.710055 3 6 0 -2.025580 1.716355 0.157723 4 6 0 -0.845541 2.260964 -0.155003 5 1 0 1.206478 1.965876 0.535508 6 1 0 -0.186044 -0.097461 -1.355001 7 1 0 -2.970086 2.263831 0.122738 8 1 0 -0.759617 3.309804 -0.459148 9 6 0 1.772953 -0.523684 -0.555965 10 6 0 -2.149710 0.308832 0.620539 11 8 0 -2.134971 -0.122461 1.746866 12 8 0 1.884401 -1.677106 -0.904042 13 8 0 -2.293919 -0.504650 -0.482796 14 8 0 2.795651 0.138194 0.093061 15 6 0 3.978791 -0.645948 0.404478 16 1 0 4.734134 0.120816 0.603670 17 1 0 3.765407 -1.251815 1.290497 18 1 0 4.253702 -1.282039 -0.444656 19 6 0 -2.331399 -1.939999 -0.249723 20 1 0 -2.798001 -2.171184 0.714484 21 1 0 -2.924508 -2.314494 -1.090227 22 1 0 -1.298871 -2.305370 -0.284176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337981 0.000000 3 C 2.466851 3.079372 0.000000 4 C 1.471694 2.458978 1.336746 0.000000 5 H 1.098078 2.135718 3.263615 2.185100 0.000000 6 H 2.140109 1.101964 2.993686 2.727104 3.125780 7 H 3.479052 4.130395 1.092267 2.142625 4.207475 8 H 2.180846 3.268560 2.126563 1.095423 2.580894 9 C 2.490881 1.474358 4.467211 3.843377 2.776710 10 C 2.925853 3.046715 1.486851 2.472477 3.743931 11 O 3.545354 3.699207 2.432814 3.310658 4.122356 12 O 3.605522 2.407329 5.284967 4.849952 3.975325 13 O 3.406849 3.015565 2.327044 3.139087 4.403774 14 O 2.750556 2.355499 5.073366 4.222081 2.462042 15 C 4.191194 3.701347 6.457077 5.660154 3.811105 16 H 4.584825 4.352274 6.959767 6.024001 3.981614 17 H 4.553150 4.077517 6.605206 5.974105 4.179912 18 H 4.758224 4.016267 6.984455 6.216031 4.560181 19 C 4.420144 3.737329 3.691674 4.456998 5.328135 20 H 4.958536 4.454130 4.002446 4.920574 5.760482 21 H 5.183171 4.423723 4.314301 5.111904 6.166817 22 H 4.194100 3.281919 4.110675 4.590599 5.019183 6 7 8 9 10 6 H 0.000000 7 H 3.938312 0.000000 8 H 3.569452 2.513727 0.000000 9 C 2.158192 5.543221 4.595532 0.000000 10 C 2.814927 2.177807 3.479067 4.179058 0.000000 11 O 3.663403 3.004930 4.305640 4.553667 1.206169 12 O 2.642988 6.336506 5.661981 1.209942 4.747879 13 O 2.317257 2.913479 4.111532 4.067574 1.378368 14 O 3.323090 6.145156 4.796246 1.380301 4.976339 15 C 4.554389 7.538773 6.232683 2.408967 6.206192 16 H 5.300207 8.011169 6.440538 3.244801 6.886432 17 H 4.893379 7.687022 6.659240 2.812378 6.154111 18 H 4.684367 8.067109 6.798426 2.596461 6.683502 19 C 3.036302 4.268353 5.484048 4.352635 2.418183 20 H 3.924973 4.477627 5.964365 5.022143 2.565071 21 H 3.533345 4.736499 6.059516 5.055549 3.226279 22 H 2.694422 4.882227 5.643721 3.561513 2.894217 11 12 13 14 15 11 O 0.000000 12 O 5.059604 0.000000 13 O 2.267759 4.360099 0.000000 14 O 5.207115 2.262722 5.162227 0.000000 15 C 6.281253 2.676188 6.336727 1.453162 0.000000 16 H 6.967832 3.691436 7.138988 2.004679 1.094599 17 H 6.024797 2.921482 6.357536 2.075188 1.094366 18 H 6.852922 2.445547 6.593719 2.105259 1.096000 19 C 2.707101 4.274367 1.454632 5.542836 6.474646 20 H 2.388031 4.978818 2.113035 6.083449 6.953227 21 H 3.671168 4.854538 2.010510 6.335304 7.257667 22 H 3.096658 3.303357 2.066921 4.783140 5.575091 16 17 18 19 20 16 H 0.000000 17 H 1.815015 0.000000 18 H 1.815986 1.802803 0.000000 19 C 7.409250 6.325893 6.620760 0.000000 20 H 7.873920 6.652471 7.201438 1.095838 0.000000 21 H 8.213089 7.179979 7.280757 1.094748 1.814807 22 H 6.562911 5.407078 5.648365 1.095809 1.806300 21 22 21 H 0.000000 22 H 1.814524 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4723305 0.5419712 0.4541057 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0475130568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000037 0.000113 -0.000060 Rot= 1.000000 0.000019 -0.000042 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223194948399 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.13D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.15D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.16D-07 Max=6.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079348 -0.000198192 0.000074952 2 6 0.000078223 -0.000233920 0.000133568 3 6 0.000043980 0.000016339 0.000019598 4 6 0.000117378 -0.000139524 0.000055232 5 1 0.000009666 -0.000013406 -0.000000749 6 1 0.000004935 -0.000026623 0.000022626 7 1 0.000013429 0.000012761 -0.000002771 8 1 0.000018979 -0.000013223 0.000003692 9 6 0.000213927 -0.000084302 -0.000021614 10 6 -0.000259480 0.000046279 0.000072571 11 8 -0.000988495 0.000172467 0.000031595 12 8 0.000546566 0.000006075 -0.000227836 13 8 0.000028629 0.000023886 0.000054581 14 8 0.000192771 0.000036589 -0.000006839 15 6 0.000333826 0.000242736 -0.000239947 16 1 0.000013252 0.000028831 -0.000017959 17 1 0.000048158 0.000010723 -0.000031465 18 1 0.000029205 0.000038362 -0.000027163 19 6 -0.000397445 0.000049400 0.000088730 20 1 -0.000055724 0.000023093 -0.000014391 21 1 -0.000016914 0.000013111 -0.000000995 22 1 -0.000054215 -0.000011462 0.000034584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988495 RMS 0.000178941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.011932644 at pt 71 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 20.12181 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422499 1.510948 -0.083702 2 6 0 0.592316 0.339540 -0.707499 3 6 0 -2.024787 1.716724 0.158001 4 6 0 -0.843230 2.258347 -0.153962 5 1 0 1.208761 1.962944 0.535498 6 1 0 -0.185384 -0.103606 -1.350233 7 1 0 -2.967682 2.267095 0.122081 8 1 0 -0.755278 3.307075 -0.458318 9 6 0 1.776998 -0.525094 -0.556310 10 6 0 -2.154631 0.309982 0.621239 11 8 0 -2.149000 -0.120253 1.748048 12 8 0 1.892166 -1.677223 -0.907319 13 8 0 -2.293541 -0.504206 -0.482288 14 8 0 2.798333 0.138835 0.092954 15 6 0 3.985195 -0.641377 0.399885 16 1 0 4.737862 0.127872 0.599644 17 1 0 3.776051 -1.250500 1.284675 18 1 0 4.260954 -1.274059 -0.451518 19 6 0 -2.339009 -1.939102 -0.248053 20 1 0 -2.812070 -2.167221 0.713752 21 1 0 -2.929130 -2.311741 -1.091493 22 1 0 -1.308034 -2.309227 -0.276365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337968 0.000000 3 C 2.467787 3.081389 0.000000 4 C 1.471602 2.459475 1.336695 0.000000 5 H 1.098143 2.135530 3.264806 2.184785 0.000000 6 H 2.140188 1.101954 2.995292 2.728122 3.125740 7 H 3.479574 4.132464 1.092360 2.142329 4.207862 8 H 2.180268 3.268695 2.126198 1.095536 2.579110 9 C 2.490681 1.474422 4.470968 3.843829 2.775837 10 C 2.929311 3.051580 1.486732 2.473224 3.748606 11 O 3.553693 3.708900 2.432727 3.313671 4.133346 12 O 3.605926 2.407669 5.291153 4.851665 3.974868 13 O 3.405376 3.015095 2.326957 3.137340 4.403276 14 O 2.749271 2.355317 5.075081 4.220697 2.459666 15 C 4.190365 3.701368 6.460575 5.659402 3.809129 16 H 4.582818 4.351894 6.960814 6.021249 3.978211 17 H 4.554598 4.078377 6.612377 5.976575 4.180726 18 H 4.756605 4.015985 6.987621 6.214430 4.557222 19 C 4.422192 3.741119 3.691704 4.456993 5.331659 20 H 4.962590 4.460230 4.001712 4.920865 5.766899 21 H 5.182858 4.424628 4.313653 5.110348 6.167834 22 H 4.198285 3.288338 4.112261 4.592794 5.024422 6 7 8 9 10 6 H 0.000000 7 H 3.940700 0.000000 8 H 3.571139 2.512599 0.000000 9 C 2.158450 5.546939 4.594295 0.000000 10 C 2.817036 2.177270 3.479396 4.188279 0.000000 11 O 3.668162 3.002239 4.307794 4.570276 1.206164 12 O 2.643607 6.343141 5.661607 1.209906 4.760466 13 O 2.314765 2.915448 4.110071 4.071266 1.378393 14 O 3.323272 6.146322 4.792682 1.380388 4.983998 15 C 4.554759 7.541809 6.228874 2.409141 6.217036 16 H 5.300373 8.011227 6.434377 3.244890 6.894933 17 H 4.893983 7.694351 6.659014 2.812766 6.168326 18 H 4.684824 8.069819 6.793337 2.596530 6.694754 19 C 3.036766 4.268995 5.484048 4.363022 2.418272 20 H 3.926579 4.476321 5.964232 5.036784 2.564628 21 H 3.531424 4.737087 6.057857 5.062230 3.225947 22 H 2.697832 4.884252 5.646369 3.574761 2.895285 11 12 13 14 15 11 O 0.000000 12 O 5.079976 0.000000 13 O 2.267754 4.367696 0.000000 14 O 5.223272 2.262687 5.164455 0.000000 15 C 6.302179 2.676290 6.341890 1.453127 0.000000 16 H 6.986363 3.691516 7.142180 2.004652 1.094603 17 H 6.049661 2.921635 6.365459 2.075183 1.094361 18 H 6.874364 2.445701 6.599624 2.105227 1.096000 19 C 2.707163 4.290228 1.454600 5.552152 6.488410 20 H 2.387364 4.999781 2.113056 6.097534 6.973487 21 H 3.670724 4.866357 2.010544 6.341300 7.267889 22 H 3.097915 3.322470 2.066816 4.794961 5.590823 16 17 18 19 20 16 H 0.000000 17 H 1.815009 0.000000 18 H 1.815983 1.802790 0.000000 19 C 7.421124 6.341718 6.636505 0.000000 20 H 7.891892 6.676052 7.223799 1.095853 0.000000 21 H 8.221583 7.192487 7.292714 1.094758 1.814801 22 H 6.577211 5.422699 5.667087 1.095767 1.806274 21 22 21 H 0.000000 22 H 1.814496 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4743475 0.5401018 0.4528300 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8930044330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000036 0.000112 -0.000060 Rot= 1.000000 0.000018 -0.000042 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223263894619 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=3.40D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.11D-05 Max=8.53D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.13D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.14D-07 Max=6.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077167 -0.000191402 0.000075851 2 6 0.000077760 -0.000224783 0.000130583 3 6 0.000042657 0.000014154 0.000018055 4 6 0.000113370 -0.000135673 0.000055319 5 1 0.000009273 -0.000013001 -0.000000246 6 1 0.000005073 -0.000025522 0.000021857 7 1 0.000013102 0.000012091 -0.000002935 8 1 0.000018329 -0.000012872 0.000003791 9 6 0.000207583 -0.000080470 -0.000019680 10 6 -0.000251592 0.000043903 0.000069546 11 8 -0.000956163 0.000170527 0.000022880 12 8 0.000525324 0.000007912 -0.000216955 13 8 0.000026133 0.000018917 0.000055593 14 8 0.000190305 0.000035015 -0.000008370 15 6 0.000323607 0.000234106 -0.000235458 16 1 0.000012781 0.000027596 -0.000017282 17 1 0.000046672 0.000010313 -0.000031303 18 1 0.000028100 0.000037577 -0.000026510 19 6 -0.000386172 0.000046968 0.000086963 20 1 -0.000054095 0.000022806 -0.000015179 21 1 -0.000015495 0.000012480 -0.000000792 22 1 -0.000053717 -0.000010644 0.000034271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956163 RMS 0.000173161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.012526072 at pt 71 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 20.29528 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424016 1.507203 -0.082187 2 6 0 0.593801 0.335239 -0.704919 3 6 0 -2.023992 1.717064 0.158260 4 6 0 -0.840922 2.255721 -0.152885 5 1 0 1.211021 1.960005 0.535593 6 1 0 -0.184661 -0.109692 -1.345477 7 1 0 -2.965274 2.270314 0.121368 8 1 0 -0.750948 3.304338 -0.457438 9 6 0 1.781050 -0.526481 -0.556630 10 6 0 -2.159553 0.311121 0.621904 11 8 0 -2.163020 -0.118002 1.749142 12 8 0 1.899873 -1.677314 -0.910540 13 8 0 -2.293182 -0.503816 -0.481751 14 8 0 2.801063 0.139474 0.092819 15 6 0 3.991606 -0.636822 0.395230 16 1 0 4.741593 0.134877 0.595643 17 1 0 3.786696 -1.249253 1.278722 18 1 0 4.268201 -1.266018 -0.458481 19 6 0 -2.346644 -1.938217 -0.246368 20 1 0 -2.826294 -2.163222 0.712921 21 1 0 -2.933602 -2.309048 -1.092821 22 1 0 -1.317265 -2.313068 -0.268359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337955 0.000000 3 C 2.468725 3.083401 0.000000 4 C 1.471511 2.459964 1.336644 0.000000 5 H 1.098207 2.135344 3.265993 2.184472 0.000000 6 H 2.140266 1.101944 2.996899 2.729126 3.125699 7 H 3.480094 4.134523 1.092454 2.142032 4.208243 8 H 2.179690 3.268815 2.125832 1.095648 2.577337 9 C 2.490484 1.474486 4.474697 3.844268 2.774977 10 C 2.932778 3.056469 1.486613 2.473975 3.753270 11 O 3.561995 3.718589 2.432633 3.316656 4.144269 12 O 3.606310 2.408002 5.297250 4.853325 3.974406 13 O 3.403970 3.014712 2.326883 3.135643 4.402822 14 O 2.748029 2.355146 5.076833 4.219351 2.457359 15 C 4.189567 3.701393 6.464082 5.658671 3.807212 16 H 4.580852 4.351527 6.961879 6.018533 3.974875 17 H 4.556066 4.079218 6.619560 5.979062 4.181588 18 H 4.755009 4.015716 6.990769 6.212823 4.554312 19 C 4.424300 3.745008 3.691735 4.457023 5.335220 20 H 4.966762 4.466500 4.000994 4.921217 5.773417 21 H 5.182543 4.425527 4.313023 5.108806 6.168828 22 H 4.202522 3.294888 4.113809 4.595004 5.029683 6 7 8 9 10 6 H 0.000000 7 H 3.943078 0.000000 8 H 3.572799 2.511466 0.000000 9 C 2.158706 5.550615 4.593041 0.000000 10 C 2.819197 2.176731 3.479726 4.197484 0.000000 11 O 3.672960 2.999551 4.309913 4.586843 1.206161 12 O 2.644218 6.349665 5.661185 1.209871 4.772965 13 O 2.312405 2.917405 4.108663 4.074983 1.378417 14 O 3.323451 6.147514 4.789147 1.380474 4.991703 15 C 4.555122 7.544840 6.225079 2.409310 6.227900 16 H 5.300541 8.011293 6.428256 3.244988 6.903446 17 H 4.894557 7.701682 6.658803 2.813100 6.182560 18 H 4.685278 8.072486 6.788226 2.596627 6.706014 19 C 3.037386 4.269621 5.484084 4.373456 2.418351 20 H 3.928385 4.474984 5.964143 5.051563 2.564215 21 H 3.529544 4.737701 6.056219 5.068825 3.225635 22 H 2.701452 4.886226 5.649045 3.588112 2.896271 11 12 13 14 15 11 O 0.000000 12 O 5.100241 0.000000 13 O 2.267747 4.375234 0.000000 14 O 5.239448 2.262651 5.166748 0.000000 15 C 6.323106 2.676380 6.347074 1.453093 0.000000 16 H 7.004869 3.691612 7.145402 2.004622 1.094607 17 H 6.074549 2.921678 6.373371 2.075187 1.094357 18 H 6.895807 2.445916 6.605547 2.105192 1.096000 19 C 2.707205 4.306054 1.454569 5.561540 6.502207 20 H 2.386757 5.020795 2.113073 6.111798 6.993896 21 H 3.670318 4.877991 2.010574 6.347234 7.277991 22 H 3.099020 3.341640 2.066723 4.806874 5.606627 16 17 18 19 20 16 H 0.000000 17 H 1.815004 0.000000 18 H 1.815980 1.802776 0.000000 19 C 7.433021 6.357549 6.652295 0.000000 20 H 7.909988 6.699783 7.246311 1.095868 0.000000 21 H 8.229964 7.204845 7.304538 1.094768 1.814796 22 H 6.591563 5.438343 5.685939 1.095726 1.806247 21 22 21 H 0.000000 22 H 1.814469 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4764076 0.5382403 0.4515531 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7388236173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000036 0.000111 -0.000061 Rot= 1.000000 0.000017 -0.000041 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223330628739 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=3.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.10D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.12D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.11D-07 Max=6.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074939 -0.000184697 0.000076419 2 6 0.000077016 -0.000215865 0.000127482 3 6 0.000041343 0.000012119 0.000016776 4 6 0.000109371 -0.000131765 0.000055324 5 1 0.000008890 -0.000012601 0.000000208 6 1 0.000005175 -0.000024449 0.000021096 7 1 0.000012781 0.000011446 -0.000003051 8 1 0.000017682 -0.000012516 0.000003882 9 6 0.000201083 -0.000076840 -0.000017788 10 6 -0.000243661 0.000041608 0.000066742 11 8 -0.000924015 0.000168311 0.000014582 12 8 0.000504141 0.000009310 -0.000205982 13 8 0.000024059 0.000014393 0.000056444 14 8 0.000187450 0.000033518 -0.000009984 15 6 0.000313271 0.000225664 -0.000230840 16 1 0.000012292 0.000026383 -0.000016608 17 1 0.000045177 0.000009934 -0.000031124 18 1 0.000026992 0.000036799 -0.000025828 19 6 -0.000374381 0.000044666 0.000084928 20 1 -0.000052379 0.000022513 -0.000016011 21 1 -0.000014033 0.000011866 -0.000000573 22 1 -0.000053193 -0.000009795 0.000033905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924015 RMS 0.000167384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 41 Maximum DWI gradient std dev = 0.013183120 at pt 71 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 20.46876 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425539 1.503467 -0.080611 2 6 0 0.595319 0.330970 -0.702315 3 6 0 -2.023196 1.717377 0.158503 4 6 0 -0.838616 2.253086 -0.151772 5 1 0 1.213259 1.957056 0.535790 6 1 0 -0.183880 -0.115721 -1.340731 7 1 0 -2.962860 2.273489 0.120607 8 1 0 -0.746627 3.301594 -0.456505 9 6 0 1.785104 -0.527850 -0.556924 10 6 0 -2.164475 0.312252 0.622538 11 8 0 -2.177033 -0.115709 1.750150 12 8 0 1.907518 -1.677384 -0.913700 13 8 0 -2.292837 -0.503477 -0.481186 14 8 0 2.803838 0.140110 0.092654 15 6 0 3.998024 -0.632279 0.390513 16 1 0 4.745323 0.141835 0.591668 17 1 0 3.797341 -1.248073 1.272631 18 1 0 4.275443 -1.257908 -0.465548 19 6 0 -2.354294 -1.937343 -0.244673 20 1 0 -2.840667 -2.159186 0.711979 21 1 0 -2.937907 -2.306414 -1.094216 22 1 0 -1.326560 -2.316887 -0.260153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337942 0.000000 3 C 2.469663 3.085410 0.000000 4 C 1.471421 2.460446 1.336594 0.000000 5 H 1.098270 2.135161 3.267175 2.184163 0.000000 6 H 2.140341 1.101934 2.998505 2.730119 3.125657 7 H 3.480613 4.136570 1.092549 2.141732 4.208619 8 H 2.179112 3.268921 2.125466 1.095762 2.575574 9 C 2.490289 1.474551 4.478396 3.844692 2.774128 10 C 2.936253 3.061380 1.486495 2.474731 3.757924 11 O 3.570266 3.728276 2.432532 3.319617 4.155131 12 O 3.606676 2.408326 5.303257 4.854933 3.973937 13 O 3.402624 3.014406 2.326822 3.133993 4.402406 14 O 2.746829 2.354986 5.078619 4.218042 2.455118 15 C 4.188797 3.701422 6.467597 5.657958 3.805349 16 H 4.578923 4.351172 6.962961 6.015851 3.971603 17 H 4.557552 4.080041 6.626751 5.981566 4.182495 18 H 4.753434 4.015459 6.993899 6.211211 4.551445 19 C 4.426461 3.748986 3.691769 4.457085 5.338811 20 H 4.971049 4.472930 4.000292 4.921627 5.780036 21 H 5.182215 4.426405 4.312411 5.107275 6.169787 22 H 4.206802 3.301556 4.115320 4.597226 5.034957 6 7 8 9 10 6 H 0.000000 7 H 3.945448 0.000000 8 H 3.574434 2.510328 0.000000 9 C 2.158958 5.554251 4.591773 0.000000 10 C 2.821407 2.176190 3.480056 4.206670 0.000000 11 O 3.677799 2.996865 4.312001 4.603366 1.206158 12 O 2.644823 6.356081 5.660718 1.209836 4.785374 13 O 2.310167 2.919353 4.107303 4.078718 1.378440 14 O 3.323627 6.148730 4.785640 1.380558 4.999454 15 C 4.555475 7.547863 6.221295 2.409472 6.238779 16 H 5.300711 8.011362 6.422169 3.245094 6.911968 17 H 4.895100 7.709012 6.658605 2.813377 6.196812 18 H 4.685734 8.075108 6.783091 2.596753 6.717282 19 C 3.038149 4.270233 5.484152 4.383924 2.418422 20 H 3.930380 4.473617 5.964099 5.066472 2.563833 21 H 3.527686 4.738346 6.054596 5.075314 3.225345 22 H 2.705272 4.888149 5.651743 3.601552 2.897173 11 12 13 14 15 11 O 0.000000 12 O 5.120398 0.000000 13 O 2.267738 4.382706 0.000000 14 O 5.255646 2.262614 5.169100 0.000000 15 C 6.344036 2.676459 6.352274 1.453061 0.000000 16 H 7.023349 3.691725 7.148647 2.004591 1.094611 17 H 6.099460 2.921606 6.381267 2.075198 1.094353 18 H 6.917253 2.446195 6.611484 2.105153 1.095999 19 C 2.707229 4.321830 1.454540 5.570990 6.516026 20 H 2.386211 5.041848 2.113086 6.126236 7.014448 21 H 3.669950 4.889418 2.010597 6.353092 7.287955 22 H 3.099968 3.360855 2.066640 4.818868 5.622496 16 17 18 19 20 16 H 0.000000 17 H 1.815000 0.000000 18 H 1.815978 1.802761 0.000000 19 C 7.444932 6.373376 6.668121 0.000000 20 H 7.928204 6.723661 7.268969 1.095882 0.000000 21 H 8.238213 7.217037 7.316216 1.094779 1.814793 22 H 6.605958 5.454003 5.704916 1.095687 1.806220 21 22 21 H 0.000000 22 H 1.814445 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4785117 0.5363875 0.4502757 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5850702110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000036 0.000111 -0.000062 Rot= 1.000000 0.000016 -0.000041 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223395147248 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=3.37D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.09D-05 Max=8.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.11D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.08D-07 Max=6.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072658 -0.000178061 0.000076699 2 6 0.000076044 -0.000207162 0.000124263 3 6 0.000040055 0.000010284 0.000015733 4 6 0.000105387 -0.000127815 0.000055245 5 1 0.000008514 -0.000012202 0.000000614 6 1 0.000005252 -0.000023398 0.000020342 7 1 0.000012458 0.000010821 -0.000003121 8 1 0.000017038 -0.000012158 0.000003964 9 6 0.000194406 -0.000073361 -0.000015949 10 6 -0.000235726 0.000039313 0.000064140 11 8 -0.000892045 0.000165843 0.000006672 12 8 0.000483021 0.000010285 -0.000194932 13 8 0.000022399 0.000010289 0.000057159 14 8 0.000184247 0.000032093 -0.000011685 15 6 0.000302820 0.000217384 -0.000226093 16 1 0.000011787 0.000025187 -0.000015938 17 1 0.000043675 0.000009583 -0.000030927 18 1 0.000025882 0.000036027 -0.000025116 19 6 -0.000362113 0.000042480 0.000082662 20 1 -0.000050580 0.000022210 -0.000016888 21 1 -0.000012529 0.000011270 -0.000000330 22 1 -0.000052653 -0.000008910 0.000033486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892045 RMS 0.000161610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 44 Maximum DWI gradient std dev = 0.013920868 at pt 95 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 20.64224 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427067 1.499737 -0.078977 2 6 0 0.596867 0.326732 -0.699689 3 6 0 -2.022398 1.717664 0.158733 4 6 0 -0.836313 2.250442 -0.150621 5 1 0 1.215476 1.954099 0.536086 6 1 0 -0.183044 -0.121695 -1.335996 7 1 0 -2.960439 2.276623 0.119804 8 1 0 -0.742313 3.298842 -0.455519 9 6 0 1.789160 -0.529201 -0.557191 10 6 0 -2.169397 0.313373 0.623140 11 8 0 -2.191043 -0.113377 1.751072 12 8 0 1.915099 -1.677437 -0.916794 13 8 0 -2.292501 -0.503188 -0.480594 14 8 0 2.806656 0.140747 0.092455 15 6 0 4.004447 -0.627747 0.385730 16 1 0 4.749051 0.148749 0.587720 17 1 0 3.807984 -1.246958 1.266400 18 1 0 4.282680 -1.249727 -0.472721 19 6 0 -2.361951 -1.936478 -0.242972 20 1 0 -2.855189 -2.155113 0.710915 21 1 0 -2.942026 -2.303841 -1.095685 22 1 0 -1.335910 -2.320678 -0.251744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337930 0.000000 3 C 2.470603 3.087415 0.000000 4 C 1.471332 2.460922 1.336544 0.000000 5 H 1.098333 2.134979 3.268353 2.183855 0.000000 6 H 2.140415 1.101923 3.000114 2.731100 3.125614 7 H 3.481130 4.138608 1.092644 2.141432 4.208988 8 H 2.178534 3.269015 2.125099 1.095875 2.573820 9 C 2.490096 1.474615 4.482067 3.845103 2.773291 10 C 2.939736 3.066312 1.486376 2.475490 3.762568 11 O 3.578507 3.737963 2.432426 3.322554 4.165935 12 O 3.607023 2.408644 5.309177 4.856492 3.973460 13 O 3.401331 3.014169 2.326774 3.132386 4.402022 14 O 2.745668 2.354836 5.080436 4.216767 2.452939 15 C 4.188054 3.701455 6.471117 5.657261 3.803537 16 H 4.577029 4.350830 6.964054 6.013197 3.968388 17 H 4.559055 4.080843 6.633949 5.984083 4.183446 18 H 4.751878 4.015215 6.997011 6.209591 4.548618 19 C 4.428667 3.753041 3.691804 4.457173 5.342425 20 H 4.975446 4.479515 3.999606 4.922095 5.786752 21 H 5.181862 4.427245 4.311819 5.105748 6.170701 22 H 4.211117 3.308333 4.116790 4.599452 5.040234 6 7 8 9 10 6 H 0.000000 7 H 3.947811 0.000000 8 H 3.576045 2.509186 0.000000 9 C 2.159209 5.557847 4.590490 0.000000 10 C 2.823667 2.175648 3.480387 4.215837 0.000000 11 O 3.682678 2.994178 4.314058 4.619848 1.206157 12 O 2.645423 6.362390 5.660209 1.209802 4.797690 13 O 2.308042 2.921296 4.105988 4.082462 1.378461 14 O 3.323801 6.149968 4.782157 1.380641 5.007248 15 C 4.555821 7.550876 6.217518 2.409629 6.249674 16 H 5.300884 8.011431 6.416113 3.245211 6.920496 17 H 4.895609 7.716338 6.658416 2.813594 6.211079 18 H 4.686191 8.077686 6.777930 2.596909 6.728558 19 C 3.039042 4.270833 5.484248 4.394415 2.418483 20 H 3.932555 4.472222 5.964096 5.081501 2.563482 21 H 3.525832 4.739030 6.052983 5.081677 3.225078 22 H 2.709286 4.890022 5.654457 3.615073 2.897990 11 12 13 14 15 11 O 0.000000 12 O 5.140447 0.000000 13 O 2.267726 4.390105 0.000000 14 O 5.271867 2.262576 5.171503 0.000000 15 C 6.364969 2.676527 6.357483 1.453030 0.000000 16 H 7.041803 3.691856 7.151906 2.004556 1.094614 17 H 6.124397 2.921415 6.389139 2.075218 1.094349 18 H 6.938706 2.446544 6.617430 2.105110 1.095998 19 C 2.707235 4.337545 1.454513 5.580491 6.529860 20 H 2.385729 5.062930 2.113095 6.140843 7.035140 21 H 3.669624 4.900617 2.010615 6.358855 7.297765 22 H 3.100758 3.380105 2.066569 4.830936 5.638423 16 17 18 19 20 16 H 0.000000 17 H 1.814996 0.000000 18 H 1.815977 1.802744 0.000000 19 C 7.456847 6.389190 6.683976 0.000000 20 H 7.946535 6.747680 7.291769 1.095895 0.000000 21 H 8.246315 7.229045 7.327730 1.094789 1.814791 22 H 6.620387 5.469670 5.724013 1.095649 1.806192 21 22 21 H 0.000000 22 H 1.814423 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4806605 0.5345442 0.4489984 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4318417967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000036 0.000110 -0.000063 Rot= 1.000000 0.000015 -0.000041 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223457446831 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=3.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.07D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.09D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.06D-07 Max=6.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070331 -0.000171495 0.000076710 2 6 0.000074840 -0.000198624 0.000120925 3 6 0.000038767 0.000008583 0.000014909 4 6 0.000101408 -0.000123809 0.000055092 5 1 0.000008147 -0.000011809 0.000000982 6 1 0.000005299 -0.000022367 0.000019588 7 1 0.000012140 0.000010217 -0.000003153 8 1 0.000016400 -0.000011795 0.000004037 9 6 0.000187607 -0.000070036 -0.000014162 10 6 -0.000227760 0.000037093 0.000061735 11 8 -0.000860265 0.000163125 -0.000000865 12 8 0.000461967 0.000010868 -0.000183816 13 8 0.000021111 0.000006570 0.000057726 14 8 0.000180722 0.000030745 -0.000013473 15 6 0.000292268 0.000209238 -0.000221220 16 1 0.000011270 0.000024007 -0.000015273 17 1 0.000042164 0.000009259 -0.000030712 18 1 0.000024769 0.000035256 -0.000024372 19 6 -0.000349401 0.000040379 0.000080195 20 1 -0.000048698 0.000021900 -0.000017809 21 1 -0.000010985 0.000010692 -0.000000059 22 1 -0.000052101 -0.000007997 0.000033015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860265 RMS 0.000155840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 45 Maximum DWI gradient std dev = 0.014736562 at pt 95 Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 20.81571 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428600 1.496014 -0.077284 2 6 0 0.598444 0.322524 -0.697040 3 6 0 -2.021598 1.717926 0.158955 4 6 0 -0.834012 2.247789 -0.149432 5 1 0 1.217673 1.951129 0.536479 6 1 0 -0.182156 -0.127616 -1.331272 7 1 0 -2.958012 2.279719 0.118967 8 1 0 -0.738006 3.296084 -0.454476 9 6 0 1.793213 -0.530537 -0.557431 10 6 0 -2.174318 0.314488 0.623713 11 8 0 -2.205052 -0.111004 1.751909 12 8 0 1.922612 -1.677478 -0.919816 13 8 0 -2.292167 -0.502945 -0.479975 14 8 0 2.809517 0.141384 0.092219 15 6 0 4.010874 -0.623223 0.380880 16 1 0 4.752773 0.155621 0.583799 17 1 0 3.818624 -1.245909 1.260023 18 1 0 4.289912 -1.241468 -0.480002 19 6 0 -2.369606 -1.935619 -0.241268 20 1 0 -2.869855 -2.151003 0.709718 21 1 0 -2.945941 -2.301330 -1.097235 22 1 0 -1.345310 -2.324436 -0.243127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337918 0.000000 3 C 2.471543 3.089417 0.000000 4 C 1.471244 2.461392 1.336495 0.000000 5 H 1.098395 2.134799 3.269524 2.183550 0.000000 6 H 2.140487 1.101913 3.001725 2.732071 3.125571 7 H 3.481644 4.140635 1.092740 2.141129 4.209351 8 H 2.177956 3.269096 2.124732 1.095988 2.572076 9 C 2.489904 1.474679 4.485709 3.845500 2.772464 10 C 2.943227 3.071264 1.486258 2.476253 3.767202 11 O 3.586723 3.747651 2.432313 3.325471 4.176687 12 O 3.607352 2.408954 5.315009 4.858003 3.972975 13 O 3.400083 3.013992 2.326738 3.130817 4.401663 14 O 2.744544 2.354694 5.082284 4.215523 2.450818 15 C 4.187335 3.701491 6.474640 5.656577 3.801773 16 H 4.575168 4.350501 6.965156 6.010571 3.965227 17 H 4.560570 4.081622 6.641150 5.986611 4.184437 18 H 4.750340 4.014986 7.000103 6.207962 4.545829 19 C 4.430909 3.757161 3.691840 4.457285 5.346052 20 H 4.979951 4.486246 3.998937 4.922618 5.793564 21 H 5.181472 4.428028 4.311246 5.104220 6.171557 22 H 4.215459 3.315209 4.118219 4.601678 5.045505 6 7 8 9 10 6 H 0.000000 7 H 3.950169 0.000000 8 H 3.577633 2.508039 0.000000 9 C 2.159457 5.561402 4.589193 0.000000 10 C 2.825975 2.175104 3.480718 4.224982 0.000000 11 O 3.687600 2.991489 4.316087 4.636290 1.206157 12 O 2.646019 6.368593 5.659660 1.209769 4.809912 13 O 2.306019 2.923235 4.104715 4.086207 1.378482 14 O 3.323972 6.151226 4.778695 1.380723 5.015083 15 C 4.556160 7.553877 6.213747 2.409780 6.260581 16 H 5.301060 8.011496 6.410084 3.245338 6.929028 17 H 4.896083 7.723656 6.658234 2.813750 6.225358 18 H 4.686653 8.080218 6.772739 2.597099 6.739841 19 C 3.040053 4.271424 5.484368 4.404915 2.418535 20 H 3.934903 4.470801 5.964133 5.096644 2.563165 21 H 3.523963 4.739758 6.051376 5.087895 3.224836 22 H 2.713486 4.891846 5.657183 3.628662 2.898721 11 12 13 14 15 11 O 0.000000 12 O 5.160385 0.000000 13 O 2.267711 4.397425 0.000000 14 O 5.288117 2.262537 5.173948 0.000000 15 C 6.385909 2.676584 6.362693 1.453000 0.000000 16 H 7.060234 3.692008 7.155173 2.004520 1.094618 17 H 6.149361 2.921098 6.396980 2.075247 1.094345 18 H 6.960168 2.446968 6.623381 2.105062 1.095996 19 C 2.707223 4.353183 1.454487 5.590033 6.543698 20 H 2.385314 5.084029 2.113099 6.155616 7.055968 21 H 3.669341 4.911566 2.010626 6.364507 7.307404 22 H 3.101388 3.399379 2.066510 4.843068 5.654398 16 17 18 19 20 16 H 0.000000 17 H 1.814993 0.000000 18 H 1.815976 1.802726 0.000000 19 C 7.468756 6.404980 6.699853 0.000000 20 H 7.964975 6.771837 7.314708 1.095908 0.000000 21 H 8.254253 7.240851 7.339064 1.094799 1.814791 22 H 6.634840 5.485335 5.743227 1.095611 1.806164 21 22 21 H 0.000000 22 H 1.814402 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4828548 0.5327110 0.4477219 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2792332951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000036 0.000110 -0.000065 Rot= 1.000000 0.000014 -0.000041 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223517524629 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.06D-05 Max=8.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.08D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.03D-07 Max=6.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067955 -0.000164991 0.000076481 2 6 0.000073435 -0.000190232 0.000117468 3 6 0.000037483 0.000007027 0.000014275 4 6 0.000097438 -0.000119750 0.000054873 5 1 0.000007786 -0.000011418 0.000001314 6 1 0.000005322 -0.000021353 0.000018835 7 1 0.000011823 0.000009633 -0.000003149 8 1 0.000015764 -0.000011428 0.000004104 9 6 0.000180687 -0.000066841 -0.000012429 10 6 -0.000219786 0.000034913 0.000059498 11 8 -0.000828668 0.000160169 -0.000008044 12 8 0.000440982 0.000011083 -0.000172649 13 8 0.000020174 0.000003220 0.000058164 14 8 0.000176905 0.000029475 -0.000015349 15 6 0.000281626 0.000201202 -0.000216225 16 1 0.000010741 0.000022839 -0.000014614 17 1 0.000040645 0.000008961 -0.000030478 18 1 0.000023654 0.000034485 -0.000023597 19 6 -0.000336284 0.000038346 0.000077551 20 1 -0.000046731 0.000021582 -0.000018777 21 1 -0.000009404 0.000010132 0.000000251 22 1 -0.000051547 -0.000007054 0.000032497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828668 RMS 0.000150075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 45 Maximum DWI gradient std dev = 0.015648973 at pt 95 Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 20.98919 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430136 1.492296 -0.075534 2 6 0 0.600046 0.318344 -0.694370 3 6 0 -2.020796 1.718166 0.159172 4 6 0 -0.831713 2.245129 -0.148203 5 1 0 1.219850 1.948147 0.536968 6 1 0 -0.181218 -0.133484 -1.326561 7 1 0 -2.955577 2.282780 0.118102 8 1 0 -0.733706 3.293319 -0.453376 9 6 0 1.797261 -0.531861 -0.557644 10 6 0 -2.179240 0.315595 0.624258 11 8 0 -2.219066 -0.108594 1.752662 12 8 0 1.930054 -1.677513 -0.922760 13 8 0 -2.291830 -0.502746 -0.479330 14 8 0 2.812417 0.142024 0.091940 15 6 0 4.017304 -0.618706 0.375960 16 1 0 4.756489 0.162452 0.579906 17 1 0 3.829258 -1.244925 1.253497 18 1 0 4.297139 -1.233128 -0.487393 19 6 0 -2.377251 -1.934765 -0.239566 20 1 0 -2.884664 -2.146856 0.708374 21 1 0 -2.949631 -2.298883 -1.098872 22 1 0 -1.354753 -2.328154 -0.234296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337906 0.000000 3 C 2.472483 3.091415 0.000000 4 C 1.471156 2.461855 1.336446 0.000000 5 H 1.098456 2.134621 3.270690 2.183247 0.000000 6 H 2.140557 1.101902 3.003341 2.733033 3.125528 7 H 3.482156 4.142653 1.092836 2.140826 4.209705 8 H 2.177379 3.269167 2.124364 1.096102 2.570341 9 C 2.489713 1.474743 4.489321 3.845883 2.771645 10 C 2.946723 3.076235 1.486141 2.477019 3.771824 11 O 3.594916 3.757344 2.432195 3.328370 4.187390 12 O 3.607663 2.409259 5.320754 4.859466 3.972481 13 O 3.398875 3.013865 2.326713 3.129282 4.401323 14 O 2.743455 2.354561 5.084161 4.214309 2.448755 15 C 4.186639 3.701529 6.478164 5.655904 3.800053 16 H 4.573337 4.350183 6.966265 6.007968 3.962115 17 H 4.562097 4.082377 6.648352 5.989147 4.185466 18 H 4.748818 4.014772 7.003176 6.206322 4.543075 19 C 4.433180 3.761336 3.691877 4.457415 5.349687 20 H 4.984560 4.493118 3.998285 4.923196 5.800471 21 H 5.181032 4.428737 4.310695 5.102685 6.172342 22 H 4.219819 3.322177 4.119603 4.603900 5.050760 6 7 8 9 10 6 H 0.000000 7 H 3.952524 0.000000 8 H 3.579201 2.506888 0.000000 9 C 2.159704 5.564917 4.587883 0.000000 10 C 2.828331 2.174560 3.481049 4.234104 0.000000 11 O 3.692568 2.988796 4.318091 4.652693 1.206158 12 O 2.646611 6.374692 5.659073 1.209737 4.822037 13 O 2.304091 2.925173 4.103479 4.089945 1.378501 14 O 3.324140 6.152502 4.775251 1.380804 5.022960 15 C 4.556491 7.556862 6.209978 2.409926 6.271500 16 H 5.301240 8.011554 6.404080 3.245476 6.937561 17 H 4.896521 7.730964 6.658056 2.813841 6.239648 18 H 4.687121 8.082705 6.767517 2.597325 6.751132 19 C 3.041173 4.272010 5.484508 4.415413 2.418578 20 H 3.937416 4.469353 5.964209 5.111891 2.562881 21 H 3.522059 4.740537 6.049770 5.093946 3.224620 22 H 2.717867 4.893621 5.659916 3.642309 2.899362 11 12 13 14 15 11 O 0.000000 12 O 5.180211 0.000000 13 O 2.267695 4.404658 0.000000 14 O 5.304397 2.262497 5.176430 0.000000 15 C 6.406858 2.676632 6.367899 1.452972 0.000000 16 H 7.078643 3.692182 7.158440 2.004480 1.094622 17 H 6.174353 2.920651 6.404782 2.075284 1.094341 18 H 6.981644 2.447471 6.629332 2.105010 1.095993 19 C 2.707193 4.368731 1.454463 5.599608 6.557531 20 H 2.384967 5.105133 2.113099 6.170550 7.076927 21 H 3.669106 4.922240 2.010632 6.370028 7.316851 22 H 3.101852 3.418665 2.066462 4.855256 5.670416 16 17 18 19 20 16 H 0.000000 17 H 1.814991 0.000000 18 H 1.815977 1.802706 0.000000 19 C 7.480648 6.420737 6.715742 0.000000 20 H 7.983521 6.796130 7.337782 1.095919 0.000000 21 H 8.262006 7.252434 7.350198 1.094809 1.814792 22 H 6.649309 5.500989 5.762553 1.095575 1.806135 21 22 21 H 0.000000 22 H 1.814383 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4850955 0.5308890 0.4464466 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1273391760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000037 0.000110 -0.000066 Rot= 1.000000 0.000013 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223575378433 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.05D-05 Max=8.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.07D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.01D-07 Max=6.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065535 -0.000158539 0.000076039 2 6 0.000071847 -0.000181964 0.000113895 3 6 0.000036198 0.000005612 0.000013816 4 6 0.000093472 -0.000115638 0.000054586 5 1 0.000007431 -0.000011032 0.000001617 6 1 0.000005322 -0.000020354 0.000018078 7 1 0.000011506 0.000009067 -0.000003113 8 1 0.000015133 -0.000011057 0.000004161 9 6 0.000173659 -0.000063765 -0.000010749 10 6 -0.000211808 0.000032767 0.000057429 11 8 -0.000797257 0.000156987 -0.000014890 12 8 0.000420075 0.000010959 -0.000161447 13 8 0.000019565 0.000000215 0.000058474 14 8 0.000172824 0.000028280 -0.000017311 15 6 0.000270903 0.000193258 -0.000211111 16 1 0.000010204 0.000021680 -0.000013962 17 1 0.000039117 0.000008687 -0.000030225 18 1 0.000022536 0.000033710 -0.000022791 19 6 -0.000322798 0.000036362 0.000074761 20 1 -0.000044677 0.000021259 -0.000019792 21 1 -0.000007789 0.000009588 0.000000605 22 1 -0.000050999 -0.000006083 0.000031929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797257 RMS 0.000144317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.016674019 at pt 95 Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 21.16266 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431677 1.488583 -0.073727 2 6 0 0.601673 0.314192 -0.691681 3 6 0 -2.019991 1.718383 0.159387 4 6 0 -0.829416 2.242461 -0.146932 5 1 0 1.222008 1.945149 0.537553 6 1 0 -0.180234 -0.139299 -1.321865 7 1 0 -2.953133 2.285807 0.117214 8 1 0 -0.729412 3.290550 -0.452215 9 6 0 1.801303 -0.533173 -0.557827 10 6 0 -2.184161 0.316696 0.624775 11 8 0 -2.233087 -0.106146 1.753329 12 8 0 1.937420 -1.677545 -0.925619 13 8 0 -2.291485 -0.502590 -0.478660 14 8 0 2.815357 0.142667 0.091614 15 6 0 4.023733 -0.614193 0.370968 16 1 0 4.760195 0.169244 0.576041 17 1 0 3.839882 -1.244006 1.246815 18 1 0 4.304361 -1.224701 -0.494897 19 6 0 -2.384876 -1.933916 -0.237867 20 1 0 -2.899613 -2.142671 0.706871 21 1 0 -2.953074 -2.296503 -1.100602 22 1 0 -1.364231 -2.331826 -0.225244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337894 0.000000 3 C 2.473424 3.093411 0.000000 4 C 1.471070 2.462314 1.336397 0.000000 5 H 1.098517 2.134445 3.271848 2.182947 0.000000 6 H 2.140627 1.101892 3.004962 2.733987 3.125483 7 H 3.482666 4.144662 1.092933 2.140520 4.210052 8 H 2.176801 3.269226 2.123996 1.096216 2.568615 9 C 2.489523 1.474807 4.492904 3.846253 2.770835 10 C 2.950226 3.081223 1.486024 2.477789 3.776434 11 O 3.603091 3.767045 2.432071 3.331253 4.198048 12 O 3.607957 2.409557 5.326413 4.860883 3.971977 13 O 3.397698 3.013781 2.326700 3.127778 4.400994 14 O 2.742400 2.354436 5.086066 4.213123 2.446746 15 C 4.185963 3.701569 6.481688 5.655241 3.798374 16 H 4.571534 4.349877 6.967378 6.005387 3.959051 17 H 4.563632 4.083105 6.655552 5.991688 4.186529 18 H 4.747312 4.014575 7.006230 6.204672 4.540353 19 C 4.435471 3.765555 3.691915 4.457560 5.353320 20 H 4.989271 4.500125 3.997651 4.923827 5.807469 21 H 5.180529 4.429353 4.310165 5.101137 6.173044 22 H 4.224188 3.329227 4.120941 4.606111 5.055988 6 7 8 9 10 6 H 0.000000 7 H 3.954877 0.000000 8 H 3.580747 2.505733 0.000000 9 C 2.159949 5.568392 4.586560 0.000000 10 C 2.830735 2.174013 3.481381 4.243200 0.000000 11 O 3.697584 2.986097 4.320071 4.669058 1.206161 12 O 2.647201 6.380687 5.658452 1.209705 4.834062 13 O 2.302250 2.927115 4.102278 4.093668 1.378520 14 O 3.324304 6.153794 4.771824 1.380885 5.030878 15 C 4.556814 7.559832 6.206209 2.410067 6.282430 16 H 5.301423 8.011604 6.398097 3.245627 6.946092 17 H 4.896921 7.738258 6.657878 2.813863 6.253944 18 H 4.687597 8.085145 6.762261 2.597589 6.762432 19 C 3.042391 4.272594 5.484665 4.425895 2.418613 20 H 3.940087 4.467882 5.964322 5.127236 2.562634 21 H 3.520103 4.741375 6.048160 5.099807 3.224432 22 H 2.722426 4.895347 5.662652 3.656004 2.899911 11 12 13 14 15 11 O 0.000000 12 O 5.199922 0.000000 13 O 2.267676 4.411795 0.000000 14 O 5.320714 2.262457 5.178939 0.000000 15 C 6.427818 2.676669 6.373092 1.452945 0.000000 16 H 7.097031 3.692380 7.161700 2.004437 1.094625 17 H 6.199374 2.920066 6.412537 2.075332 1.094337 18 H 7.003136 2.448060 6.635276 2.104952 1.095989 19 C 2.707147 4.384173 1.454440 5.609205 6.571348 20 H 2.384694 5.126232 2.113094 6.185644 7.098014 21 H 3.668919 4.932612 2.010631 6.375401 7.326085 22 H 3.102146 3.437952 2.066428 4.867492 5.686466 16 17 18 19 20 16 H 0.000000 17 H 1.814990 0.000000 18 H 1.815978 1.802685 0.000000 19 C 7.492514 6.436449 6.731637 0.000000 20 H 8.002170 6.820552 7.360988 1.095930 0.000000 21 H 8.269556 7.263771 7.361114 1.094820 1.814795 22 H 6.663783 5.516621 5.781987 1.095540 1.806105 21 22 21 H 0.000000 22 H 1.814366 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4873833 0.5290787 0.4451733 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9762545935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000037 0.000110 -0.000068 Rot= 1.000000 0.000012 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223631006924 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.03D-05 Max=8.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.05D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.98D-07 Max=6.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063074 -0.000152132 0.000075398 2 6 0.000070088 -0.000173800 0.000110213 3 6 0.000034907 0.000004326 0.000013509 4 6 0.000089513 -0.000111471 0.000054236 5 1 0.000007082 -0.000010651 0.000001894 6 1 0.000005298 -0.000019367 0.000017316 7 1 0.000011190 0.000008519 -0.000003049 8 1 0.000014504 -0.000010682 0.000004213 9 6 0.000166536 -0.000060796 -0.000009126 10 6 -0.000203831 0.000030655 0.000055508 11 8 -0.000766029 0.000153588 -0.000021417 12 8 0.000399254 0.000010518 -0.000150220 13 8 0.000019256 -0.000002466 0.000058667 14 8 0.000168504 0.000027165 -0.000019352 15 6 0.000260115 0.000185385 -0.000205879 16 1 0.000009661 0.000020529 -0.000013319 17 1 0.000037582 0.000008437 -0.000029952 18 1 0.000021416 0.000032929 -0.000021955 19 6 -0.000308978 0.000034410 0.000071845 20 1 -0.000042535 0.000020927 -0.000020857 21 1 -0.000006140 0.000009061 0.000001013 22 1 -0.000050466 -0.000005082 0.000031313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766029 RMS 0.000138570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.017829856 at pt 95 Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 21.33614 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433220 1.484873 -0.071863 2 6 0 0.603322 0.310066 -0.688972 3 6 0 -2.019184 1.718581 0.159603 4 6 0 -0.827121 2.239787 -0.145618 5 1 0 1.224146 1.942134 0.538236 6 1 0 -0.179206 -0.145059 -1.317186 7 1 0 -2.950681 2.288803 0.116311 8 1 0 -0.725122 3.287777 -0.450990 9 6 0 1.805334 -0.534477 -0.557982 10 6 0 -2.189082 0.317791 0.625266 11 8 0 -2.247121 -0.103662 1.753912 12 8 0 1.944706 -1.677581 -0.928384 13 8 0 -2.291125 -0.502473 -0.477965 14 8 0 2.818335 0.143316 0.091237 15 6 0 4.030162 -0.609683 0.365899 16 1 0 4.763891 0.175996 0.572205 17 1 0 3.850495 -1.243152 1.239973 18 1 0 4.311577 -1.216185 -0.502516 19 6 0 -2.392471 -1.933068 -0.236177 20 1 0 -2.914701 -2.138447 0.705195 21 1 0 -2.956248 -2.294192 -1.102432 22 1 0 -1.373739 -2.335447 -0.215961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337883 0.000000 3 C 2.474365 3.095405 0.000000 4 C 1.470984 2.462767 1.336349 0.000000 5 H 1.098577 2.134270 3.273000 2.182647 0.000000 6 H 2.140695 1.101881 3.006590 2.734932 3.125438 7 H 3.483173 4.146663 1.093030 2.140214 4.210390 8 H 2.176225 3.269275 2.123628 1.096330 2.566898 9 C 2.489334 1.474871 4.496458 3.846609 2.770032 10 C 2.953733 3.086228 1.485907 2.478562 3.781031 11 O 3.611250 3.776755 2.431942 3.334121 4.208663 12 O 3.608232 2.409849 5.331984 4.862254 3.971463 13 O 3.396545 3.013730 2.326699 3.126300 4.400671 14 O 2.741378 2.354319 5.087998 4.211964 2.444789 15 C 4.185307 3.701611 6.485211 5.654585 3.796735 16 H 4.569759 4.349584 6.968494 6.002826 3.956032 17 H 4.565172 4.083803 6.662746 5.994231 4.187623 18 H 4.745822 4.014394 7.009264 6.203010 4.537662 19 C 4.437775 3.769808 3.691954 4.457717 5.356942 20 H 4.994081 4.507262 3.997035 4.924511 5.814557 21 H 5.179951 4.429858 4.309660 5.099572 6.173649 22 H 4.228559 3.336352 4.122231 4.608308 5.061178 6 7 8 9 10 6 H 0.000000 7 H 3.957231 0.000000 8 H 3.582274 2.504574 0.000000 9 C 2.160193 5.571827 4.585224 0.000000 10 C 2.833188 2.173466 3.481712 4.252270 0.000000 11 O 3.702652 2.983391 4.322028 4.685386 1.206164 12 O 2.647790 6.386580 5.657797 1.209673 4.845983 13 O 2.300487 2.929061 4.101108 4.097365 1.378537 14 O 3.324465 6.155103 4.768410 1.380964 5.038835 15 C 4.557129 7.562783 6.202437 2.410202 6.293368 16 H 5.301611 8.011642 6.392134 3.245790 6.954622 17 H 4.897280 7.745535 6.657697 2.813813 6.268245 18 H 4.688083 8.087538 6.756971 2.597895 6.773739 19 C 3.043699 4.273177 5.484835 4.436348 2.418640 20 H 3.942912 4.466388 5.964472 5.142671 2.562424 21 H 3.518075 4.742279 6.046542 5.105456 3.224273 22 H 2.727160 4.897023 5.665385 3.669737 2.900366 11 12 13 14 15 11 O 0.000000 12 O 5.219516 0.000000 13 O 2.267655 4.418826 0.000000 14 O 5.337072 2.262415 5.181469 0.000000 15 C 6.448792 2.676696 6.378266 1.452918 0.000000 16 H 7.115401 3.692603 7.164945 2.004391 1.094629 17 H 6.224427 2.919338 6.420235 2.075389 1.094334 18 H 7.024649 2.448740 6.641209 2.104889 1.095985 19 C 2.707084 4.399492 1.454419 5.618815 6.585139 20 H 2.384496 5.147312 2.113084 6.200895 7.119225 21 H 3.668785 4.942656 2.010622 6.380603 7.335086 22 H 3.102267 3.457226 2.066406 4.879767 5.702540 16 17 18 19 20 16 H 0.000000 17 H 1.814989 0.000000 18 H 1.815979 1.802662 0.000000 19 C 7.504342 6.452102 6.747527 0.000000 20 H 8.020917 6.845102 7.384323 1.095941 0.000000 21 H 8.276882 7.274839 7.371789 1.094830 1.814800 22 H 6.678252 5.532221 5.801523 1.095506 1.806074 21 22 21 H 0.000000 22 H 1.814350 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4897191 0.5272811 0.4439023 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.8260769137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000038 0.000110 -0.000069 Rot= 1.000000 0.000011 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223684409883 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.02D-05 Max=8.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.04D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.96D-07 Max=6.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060568 -0.000145765 0.000074585 2 6 0.000068180 -0.000165730 0.000106423 3 6 0.000033610 0.000003171 0.000013335 4 6 0.000085562 -0.000107254 0.000053829 5 1 0.000006736 -0.000010272 0.000002148 6 1 0.000005255 -0.000018392 0.000016550 7 1 0.000010871 0.000007988 -0.000002959 8 1 0.000013880 -0.000010302 0.000004259 9 6 0.000159339 -0.000057908 -0.000007554 10 6 -0.000195866 0.000028564 0.000053749 11 8 -0.000734984 0.000149987 -0.000027658 12 8 0.000378527 0.000009775 -0.000138988 13 8 0.000019226 -0.000004846 0.000058737 14 8 0.000163959 0.000026122 -0.000021474 15 6 0.000249270 0.000177568 -0.000200537 16 1 0.000009112 0.000019383 -0.000012686 17 1 0.000036040 0.000008210 -0.000029658 18 1 0.000020292 0.000032139 -0.000021088 19 6 -0.000294861 0.000032470 0.000068828 20 1 -0.000040301 0.000020590 -0.000021975 21 1 -0.000004460 0.000008553 0.000001484 22 1 -0.000049957 -0.000004051 0.000030647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734984 RMS 0.000132836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.019141358 at pt 95 Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 21.50962 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434765 1.481166 -0.069941 2 6 0 0.604991 0.305968 -0.686246 3 6 0 -2.018374 1.718759 0.159825 4 6 0 -0.824828 2.237107 -0.144258 5 1 0 1.226264 1.939099 0.539017 6 1 0 -0.178134 -0.150763 -1.312528 7 1 0 -2.948219 2.291770 0.115398 8 1 0 -0.720837 3.285001 -0.449697 9 6 0 1.809352 -0.535773 -0.558106 10 6 0 -2.194004 0.318881 0.625731 11 8 0 -2.261171 -0.101143 1.754408 12 8 0 1.951906 -1.677626 -0.931049 13 8 0 -2.290744 -0.502395 -0.477246 14 8 0 2.821351 0.143972 0.090801 15 6 0 4.036588 -0.605176 0.360751 16 1 0 4.767575 0.182708 0.568397 17 1 0 3.861092 -1.242363 1.232963 18 1 0 4.318786 -1.207576 -0.510255 19 6 0 -2.400026 -1.932222 -0.234497 20 1 0 -2.929926 -2.134187 0.703332 21 1 0 -2.959126 -2.291954 -1.104368 22 1 0 -1.383269 -2.339010 -0.206440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337872 0.000000 3 C 2.475305 3.097396 0.000000 4 C 1.470899 2.463215 1.336302 0.000000 5 H 1.098637 2.134097 3.274143 2.182350 0.000000 6 H 2.140762 1.101870 3.008226 2.735871 3.125393 7 H 3.483678 4.148656 1.093127 2.139907 4.210718 8 H 2.175649 3.269313 2.123260 1.096444 2.565191 9 C 2.489144 1.474935 4.499981 3.846952 2.769236 10 C 2.957244 3.091250 1.485790 2.479338 3.785612 11 O 3.619395 3.786478 2.431808 3.336979 4.219238 12 O 3.608489 2.410135 5.337468 4.863581 3.970938 13 O 3.395410 3.013704 2.326708 3.124845 4.400345 14 O 2.740387 2.354208 5.089957 4.210830 2.442884 15 C 4.184669 3.701654 6.488730 5.653934 3.795133 16 H 4.568010 4.349302 6.969612 6.000284 3.953057 17 H 4.566715 4.084469 6.669932 5.996774 4.188745 18 H 4.744348 4.014233 7.012279 6.201336 4.535001 19 C 4.440083 3.774083 3.691993 4.457880 5.360545 20 H 4.998987 4.514523 3.996438 4.925246 5.821733 21 H 5.179283 4.430232 4.309179 5.097983 6.174141 22 H 4.232921 3.343545 4.123469 4.610484 5.066319 6 7 8 9 10 6 H 0.000000 7 H 3.959585 0.000000 8 H 3.583780 2.503412 0.000000 9 C 2.160436 5.575221 4.583876 0.000000 10 C 2.835691 2.172918 3.482044 4.261310 0.000000 11 O 3.707776 2.980675 4.323966 4.701678 1.206169 12 O 2.648378 6.392369 5.657112 1.209643 4.857795 13 O 2.298796 2.931017 4.099967 4.101029 1.378554 14 O 3.324622 6.156426 4.765007 1.381042 5.046834 15 C 4.557437 7.565714 6.198661 2.410331 6.304314 16 H 5.301804 8.011669 6.386188 3.245968 6.963147 17 H 4.897597 7.752791 6.657510 2.813687 6.282547 18 H 4.688581 8.089885 6.751645 2.598244 6.785055 19 C 3.045086 4.273764 5.485016 4.446758 2.418658 20 H 3.945886 4.464873 5.964658 5.158188 2.562254 21 H 3.515956 4.743256 6.044912 5.110866 3.224146 22 H 2.732069 4.898650 5.668111 3.683497 2.900722 11 12 13 14 15 11 O 0.000000 12 O 5.238988 0.000000 13 O 2.267632 4.425741 0.000000 14 O 5.353476 2.262373 5.184013 0.000000 15 C 6.469784 2.676713 6.383411 1.452893 0.000000 16 H 7.133756 3.692854 7.168166 2.004342 1.094632 17 H 6.249512 2.918457 6.427866 2.075457 1.094330 18 H 7.046186 2.449518 6.647125 2.104819 1.095980 19 C 2.707005 4.414671 1.454399 5.628427 6.598892 20 H 2.384378 5.168359 2.113069 6.216301 7.140557 21 H 3.668705 4.952340 2.010607 6.385615 7.343828 22 H 3.102206 3.476475 2.066398 4.892073 5.718630 16 17 18 19 20 16 H 0.000000 17 H 1.814989 0.000000 18 H 1.815982 1.802638 0.000000 19 C 7.516121 6.467685 6.763401 0.000000 20 H 8.039760 6.869774 7.407782 1.095950 0.000000 21 H 8.283961 7.285611 7.382198 1.094840 1.814807 22 H 6.692706 5.547777 5.821158 1.095472 1.806042 21 22 21 H 0.000000 22 H 1.814336 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4921038 0.5254970 0.4426344 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6769068757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000040 0.000110 -0.000071 Rot= 1.000000 0.000010 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223735588388 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.01D-05 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.02D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.94D-07 Max=6.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058024 -0.000139433 0.000073614 2 6 0.000066129 -0.000157736 0.000102534 3 6 0.000032302 0.000002135 0.000013280 4 6 0.000081618 -0.000102982 0.000053366 5 1 0.000006394 -0.000009895 0.000002382 6 1 0.000005193 -0.000017426 0.000015779 7 1 0.000010552 0.000007471 -0.000002849 8 1 0.000013259 -0.000009920 0.000004299 9 6 0.000152088 -0.000055076 -0.000006022 10 6 -0.000187922 0.000026498 0.000052132 11 8 -0.000704118 0.000146191 -0.000033621 12 8 0.000357908 0.000008739 -0.000127769 13 8 0.000019452 -0.000006936 0.000058697 14 8 0.000159206 0.000025144 -0.000023671 15 6 0.000238381 0.000169795 -0.000195088 16 1 0.000008562 0.000018241 -0.000012065 17 1 0.000034493 0.000008004 -0.000029343 18 1 0.000019167 0.000031338 -0.000020190 19 6 -0.000280478 0.000030525 0.000065727 20 1 -0.000037974 0.000020246 -0.000023149 21 1 -0.000002752 0.000008066 0.000002027 22 1 -0.000049484 -0.000002989 0.000029931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704118 RMS 0.000127120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.020633217 at pt 95 Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 21.68309 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436311 1.477462 -0.067960 2 6 0 0.606679 0.301897 -0.683503 3 6 0 -2.017562 1.718921 0.160055 4 6 0 -0.822537 2.234422 -0.142849 5 1 0 1.228361 1.936042 0.539900 6 1 0 -0.177021 -0.156409 -1.307893 7 1 0 -2.945749 2.294711 0.114480 8 1 0 -0.716555 3.282223 -0.448333 9 6 0 1.813353 -0.537064 -0.558199 10 6 0 -2.198926 0.319967 0.626171 11 8 0 -2.275243 -0.098590 1.754817 12 8 0 1.959015 -1.677685 -0.933604 13 8 0 -2.290335 -0.502352 -0.476503 14 8 0 2.824404 0.144638 0.090300 15 6 0 4.043010 -0.600671 0.355519 16 1 0 4.771246 0.189379 0.564616 17 1 0 3.871671 -1.241640 1.225779 18 1 0 4.325989 -1.198871 -0.518117 19 6 0 -2.407530 -1.931377 -0.232832 20 1 0 -2.945287 -2.129888 0.701265 21 1 0 -2.961682 -2.289794 -1.106417 22 1 0 -1.392813 -2.342508 -0.196669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337861 0.000000 3 C 2.476244 3.099385 0.000000 4 C 1.470814 2.463659 1.336255 0.000000 5 H 1.098696 2.133924 3.275278 2.182055 0.000000 6 H 2.140828 1.101859 3.009871 2.736803 3.125346 7 H 3.484179 4.150641 1.093225 2.139598 4.211035 8 H 2.175074 3.269341 2.122892 1.096558 2.563495 9 C 2.488955 1.474999 4.503473 3.847281 2.768446 10 C 2.960757 3.096286 1.485674 2.480116 3.790176 11 O 3.627531 3.796217 2.431669 3.339826 4.229775 12 O 3.608728 2.410417 5.342863 4.864864 3.970402 13 O 3.394285 3.013695 2.326728 3.123410 4.400008 14 O 2.739426 2.354104 5.091942 4.209719 2.441029 15 C 4.184047 3.701698 6.492245 5.653289 3.793568 16 H 4.566287 4.349033 6.970731 5.997760 3.950124 17 H 4.568258 4.085100 6.677107 5.999312 4.189890 18 H 4.742889 4.014091 7.015274 6.199649 4.532370 19 C 4.442387 3.778369 3.692033 4.458047 5.364117 20 H 5.003987 4.521905 3.995862 4.926033 5.828994 21 H 5.178510 4.430454 4.308725 5.096365 6.174506 22 H 4.237267 3.350799 4.124654 4.612635 5.071399 6 7 8 9 10 6 H 0.000000 7 H 3.961942 0.000000 8 H 3.585265 2.502247 0.000000 9 C 2.160678 5.578575 4.582517 0.000000 10 C 2.838245 2.172369 3.482376 4.270318 0.000000 11 O 3.712960 2.977948 4.325884 4.717936 1.206174 12 O 2.648966 6.398055 5.656399 1.209612 4.869495 13 O 2.297168 2.932984 4.098852 4.104648 1.378570 14 O 3.324774 6.157764 4.761613 1.381120 5.054873 15 C 4.557738 7.568625 6.194877 2.410456 6.315266 16 H 5.302001 8.011683 6.380260 3.246162 6.971667 17 H 4.897870 7.760024 6.657312 2.813481 6.296847 18 H 4.689091 8.092185 6.746282 2.598641 6.796380 19 C 3.046545 4.274357 5.485204 4.457110 2.418668 20 H 3.949004 4.463339 5.964878 5.173780 2.562125 21 H 3.513725 4.744316 6.043265 5.116011 3.224053 22 H 2.737151 4.900227 5.670825 3.697274 2.900976 11 12 13 14 15 11 O 0.000000 12 O 5.258334 0.000000 13 O 2.267607 4.432530 0.000000 14 O 5.369933 2.262330 5.186561 0.000000 15 C 6.490796 2.676721 6.388520 1.452869 0.000000 16 H 7.152099 3.693134 7.171356 2.004289 1.094636 17 H 6.274631 2.917417 6.435419 2.075536 1.094327 18 H 7.067751 2.450400 6.653015 2.104743 1.095975 19 C 2.706909 4.429690 1.454380 5.638031 6.612595 20 H 2.384345 5.189360 2.113048 6.231860 7.162007 21 H 3.668683 4.961632 2.010584 6.390413 7.352286 22 H 3.101959 3.495684 2.066404 4.904402 5.734726 16 17 18 19 20 16 H 0.000000 17 H 1.814990 0.000000 18 H 1.815985 1.802611 0.000000 19 C 7.527839 6.483182 6.779250 0.000000 20 H 8.058695 6.894564 7.431362 1.095959 0.000000 21 H 8.290768 7.296059 7.392318 1.094851 1.814815 22 H 6.707133 5.563277 5.840884 1.095440 1.806009 21 22 21 H 0.000000 22 H 1.814324 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4945383 0.5237274 0.4413700 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5288506181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000041 0.000110 -0.000073 Rot= 1.000000 0.000008 -0.000039 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223784545106 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.00D-05 Max=8.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.01D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.91D-07 Max=6.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055445 -0.000133133 0.000072501 2 6 0.000063957 -0.000149813 0.000098555 3 6 0.000030982 0.000001218 0.000013322 4 6 0.000077679 -0.000098659 0.000052849 5 1 0.000006056 -0.000009520 0.000002598 6 1 0.000005112 -0.000016470 0.000015002 7 1 0.000010232 0.000006972 -0.000002717 8 1 0.000012642 -0.000009533 0.000004333 9 6 0.000144772 -0.000052310 -0.000004543 10 6 -0.000179995 0.000024449 0.000050644 11 8 -0.000673437 0.000142207 -0.000039316 12 8 0.000337409 0.000007445 -0.000116575 13 8 0.000019903 -0.000008755 0.000058548 14 8 0.000154273 0.000024240 -0.000025928 15 6 0.000227465 0.000162054 -0.000189539 16 1 0.000008011 0.000017102 -0.000011458 17 1 0.000032941 0.000007821 -0.000029007 18 1 0.000018041 0.000030523 -0.000019263 19 6 -0.000265872 0.000028561 0.000062560 20 1 -0.000035545 0.000019895 -0.000024384 21 1 -0.000001013 0.000007600 0.000002655 22 1 -0.000049057 -0.000001895 0.000029161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673437 RMS 0.000121427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 13 Maximum DWI gradient std dev = 0.022337654 at pt 95 Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 21.85657 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437857 1.473761 -0.065918 2 6 0 0.608383 0.297856 -0.680745 3 6 0 -2.016748 1.719067 0.160296 4 6 0 -0.820249 2.231734 -0.141389 5 1 0 1.230437 1.932961 0.540888 6 1 0 -0.175869 -0.161992 -1.303286 7 1 0 -2.943268 2.297628 0.113564 8 1 0 -0.712277 3.279446 -0.446893 9 6 0 1.817335 -0.538350 -0.558259 10 6 0 -2.203848 0.321049 0.626586 11 8 0 -2.289340 -0.096005 1.755137 12 8 0 1.966025 -1.677765 -0.936038 13 8 0 -2.289890 -0.502344 -0.475738 14 8 0 2.827494 0.145315 0.089726 15 6 0 4.049426 -0.596166 0.350199 16 1 0 4.774904 0.196008 0.560862 17 1 0 3.882226 -1.240985 1.218415 18 1 0 4.333183 -1.190066 -0.526105 19 6 0 -2.414972 -1.930531 -0.231184 20 1 0 -2.960781 -2.125552 0.698977 21 1 0 -2.963886 -2.287717 -1.108586 22 1 0 -1.402363 -2.345935 -0.186637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337850 0.000000 3 C 2.477183 3.101372 0.000000 4 C 1.470731 2.464098 1.336209 0.000000 5 H 1.098755 2.133754 3.276402 2.181761 0.000000 6 H 2.140893 1.101848 3.011527 2.737728 3.125300 7 H 3.484677 4.152619 1.093323 2.139288 4.211342 8 H 2.174499 3.269359 2.122523 1.096672 2.561810 9 C 2.488765 1.475062 4.506934 3.847597 2.767662 10 C 2.964272 3.101338 1.485559 2.480897 3.794721 11 O 3.635658 3.805976 2.431525 3.342666 4.240275 12 O 3.608949 2.410693 5.348167 4.866104 3.969853 13 O 3.393161 3.013692 2.326760 3.121989 4.399652 14 O 2.738496 2.354006 5.093953 4.208632 2.439224 15 C 4.183441 3.701742 6.495755 5.652646 3.792037 16 H 4.564590 4.348776 6.971850 5.995254 3.947233 17 H 4.569796 4.085692 6.684266 6.001842 4.191057 18 H 4.741447 4.013971 7.018250 6.197950 4.529769 19 C 4.444676 3.782656 3.692073 4.458212 5.367650 20 H 5.009078 4.529401 3.995306 4.926870 5.836337 21 H 5.177618 4.430502 4.308300 5.094712 6.174725 22 H 4.241587 3.358106 4.125782 4.614755 5.076404 6 7 8 9 10 6 H 0.000000 7 H 3.964303 0.000000 8 H 3.586730 2.501080 0.000000 9 C 2.160919 5.581887 4.581147 0.000000 10 C 2.840851 2.171819 3.482707 4.279292 0.000000 11 O 3.718208 2.975208 4.327786 4.734159 1.206181 12 O 2.649556 6.403637 5.655660 1.209583 4.881074 13 O 2.295596 2.934966 4.097759 4.108212 1.378585 14 O 3.324922 6.159116 4.758225 1.381196 5.062953 15 C 4.558030 7.571513 6.191085 2.410574 6.326223 16 H 5.302203 8.011683 6.374348 3.246371 6.980181 17 H 4.898095 7.767229 6.657101 2.813190 6.311141 18 H 4.689616 8.094439 6.740881 2.599088 6.807712 19 C 3.048068 4.274960 5.485395 4.467389 2.418669 20 H 3.952261 4.461787 5.965132 5.189437 2.562040 21 H 3.511361 4.745468 6.041596 5.120862 3.223995 22 H 2.742408 4.901754 5.673523 3.711055 2.901123 11 12 13 14 15 11 O 0.000000 12 O 5.277549 0.000000 13 O 2.267579 4.439178 0.000000 14 O 5.386448 2.262287 5.189107 0.000000 15 C 6.511833 2.676718 6.393583 1.452845 0.000000 16 H 7.170433 3.693445 7.174507 2.004232 1.094640 17 H 6.299784 2.916208 6.442884 2.075626 1.094324 18 H 7.089348 2.451395 6.658874 2.104660 1.095968 19 C 2.706796 4.444529 1.454363 5.647616 6.626234 20 H 2.384401 5.210298 2.113021 6.247572 7.183570 21 H 3.668722 4.970497 2.010553 6.394973 7.360431 22 H 3.101516 3.514839 2.066425 4.916746 5.750817 16 17 18 19 20 16 H 0.000000 17 H 1.814992 0.000000 18 H 1.815989 1.802583 0.000000 19 C 7.539483 6.498577 6.795062 0.000000 20 H 8.077719 6.919467 7.455058 1.095967 0.000000 21 H 8.297277 7.306150 7.402118 1.094862 1.814825 22 H 6.721522 5.578707 5.860697 1.095409 1.805976 21 22 21 H 0.000000 22 H 1.814313 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4970235 0.5219732 0.4401097 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.3820215972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000043 0.000110 -0.000075 Rot= 1.000000 0.000007 -0.000039 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223831284473 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=3.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.98D-05 Max=8.44D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.00D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.89D-07 Max=6.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.62D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052834 -0.000126859 0.000071261 2 6 0.000061669 -0.000141949 0.000094494 3 6 0.000029649 0.000000413 0.000013450 4 6 0.000073745 -0.000094287 0.000052280 5 1 0.000005720 -0.000009148 0.000002798 6 1 0.000005014 -0.000015521 0.000014220 7 1 0.000009909 0.000006487 -0.000002571 8 1 0.000012029 -0.000009143 0.000004362 9 6 0.000137416 -0.000049592 -0.000003110 10 6 -0.000172102 0.000022415 0.000049281 11 8 -0.000642937 0.000138043 -0.000044759 12 8 0.000317049 0.000005909 -0.000105423 13 8 0.000020560 -0.000010315 0.000058297 14 8 0.000149169 0.000023401 -0.000028239 15 6 0.000216535 0.000154336 -0.000183896 16 1 0.000007462 0.000015966 -0.000010865 17 1 0.000031387 0.000007659 -0.000028648 18 1 0.000016914 0.000029694 -0.000018306 19 6 -0.000251072 0.000026562 0.000059347 20 1 -0.000033011 0.000019538 -0.000025684 21 1 0.000000752 0.000007160 0.000003378 22 1 -0.000048689 -0.000000768 0.000028333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642937 RMS 0.000115760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 13 Maximum DWI gradient std dev = 0.024294471 at pt 95 Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 22.03004 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439401 1.470061 -0.063815 2 6 0 0.610103 0.293845 -0.677972 3 6 0 -2.015933 1.719199 0.160552 4 6 0 -0.817963 2.229045 -0.139874 5 1 0 1.232489 1.929851 0.541987 6 1 0 -0.174678 -0.167508 -1.298712 7 1 0 -2.940778 2.300523 0.112655 8 1 0 -0.708001 3.276670 -0.445371 9 6 0 1.821294 -0.539634 -0.558286 10 6 0 -2.208770 0.322128 0.626976 11 8 0 -2.303469 -0.093388 1.755368 12 8 0 1.972928 -1.677872 -0.938340 13 8 0 -2.289402 -0.502368 -0.474951 14 8 0 2.830620 0.146006 0.089073 15 6 0 4.055834 -0.591663 0.344786 16 1 0 4.778546 0.202591 0.557133 17 1 0 3.892753 -1.240397 1.210862 18 1 0 4.340368 -1.181161 -0.534225 19 6 0 -2.422337 -1.929685 -0.229558 20 1 0 -2.976407 -2.121181 0.696451 21 1 0 -2.965707 -2.285728 -1.110880 22 1 0 -1.411912 -2.349284 -0.176330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337839 0.000000 3 C 2.478119 3.103356 0.000000 4 C 1.470648 2.464533 1.336163 0.000000 5 H 1.098813 2.133584 3.277516 2.181468 0.000000 6 H 2.140957 1.101837 3.013193 2.738647 3.125253 7 H 3.485172 4.154589 1.093422 2.138978 4.211637 8 H 2.173926 3.269366 2.122156 1.096786 2.560137 9 C 2.488575 1.475126 4.510362 3.847899 2.766884 10 C 2.967786 3.106402 1.485444 2.481680 3.799244 11 O 3.643781 3.815756 2.431375 3.345499 4.250739 12 O 3.609152 2.410964 5.353379 4.867301 3.969292 13 O 3.392031 3.013685 2.326802 3.120581 4.399269 14 O 2.737594 2.353914 5.095990 4.207568 2.437470 15 C 4.182851 3.701786 6.499259 5.652007 3.790540 16 H 4.562919 4.348532 6.972971 5.992766 3.944386 17 H 4.571326 4.086243 6.691407 6.004362 4.192239 18 H 4.740022 4.013874 7.021208 6.196240 4.527201 19 C 4.446942 3.786931 3.692114 4.458373 5.371131 20 H 5.014257 4.537008 3.994773 4.927756 5.843759 21 H 5.176588 4.430352 4.307905 5.093017 6.174781 22 H 4.245871 3.365459 4.126849 4.616838 5.081322 6 7 8 9 10 6 H 0.000000 7 H 3.966667 0.000000 8 H 3.588174 2.499910 0.000000 9 C 2.161160 5.585158 4.579767 0.000000 10 C 2.843510 2.171269 3.483038 4.288228 0.000000 11 O 3.723526 2.972454 4.329672 4.750347 1.206188 12 O 2.650147 6.409113 5.654899 1.209553 4.892526 13 O 2.294073 2.936966 4.096686 4.111710 1.378600 14 O 3.325064 6.160482 4.754843 1.381272 5.071076 15 C 4.558313 7.574378 6.187283 2.410687 6.337184 16 H 5.302411 8.011670 6.368452 3.246597 6.988688 17 H 4.898270 7.774402 6.656872 2.812809 6.325424 18 H 4.690157 8.096646 6.735443 2.599590 6.819052 19 C 3.049644 4.275576 5.485587 4.477578 2.418662 20 H 3.955654 4.460219 5.965419 5.205151 2.562002 21 H 3.508843 4.746721 6.039902 5.125386 3.223974 22 H 2.747842 4.903228 5.676199 3.724828 2.901159 11 12 13 14 15 11 O 0.000000 12 O 5.296623 0.000000 13 O 2.267550 4.445672 0.000000 14 O 5.403029 2.262242 5.191641 0.000000 15 C 6.532898 2.676706 6.398590 1.452822 0.000000 16 H 7.188763 3.693788 7.177608 2.004170 1.094643 17 H 6.324973 2.914821 6.450248 2.075729 1.094321 18 H 7.110981 2.452509 6.664692 2.104569 1.095960 19 C 2.706667 4.459163 1.454346 5.657170 6.639794 20 H 2.384553 5.231155 2.112987 6.263434 7.205241 21 H 3.668826 4.978893 2.010514 6.399267 7.368232 22 H 3.100870 3.533921 2.066461 4.929096 5.766892 16 17 18 19 20 16 H 0.000000 17 H 1.814995 0.000000 18 H 1.815994 1.802553 0.000000 19 C 7.551040 6.513854 6.810821 0.000000 20 H 8.096828 6.944477 7.478863 1.095973 0.000000 21 H 8.303460 7.315851 7.411567 1.094873 1.814838 22 H 6.735860 5.594051 5.880589 1.095378 1.805941 21 22 21 H 0.000000 22 H 1.814304 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4995605 0.5202357 0.4388542 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.2365430031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000046 0.000111 -0.000077 Rot= 1.000000 0.000005 -0.000039 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223875813035 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=3.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.97D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.98D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.87D-07 Max=6.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.62D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050193 -0.000120609 0.000069904 2 6 0.000059275 -0.000134138 0.000090362 3 6 0.000028299 -0.000000288 0.000013648 4 6 0.000069824 -0.000089867 0.000051663 5 1 0.000005389 -0.000008777 0.000002985 6 1 0.000004898 -0.000014581 0.000013433 7 1 0.000009585 0.000006015 -0.000002411 8 1 0.000011419 -0.000008750 0.000004384 9 6 0.000130033 -0.000046915 -0.000001718 10 6 -0.000164242 0.000020395 0.000048033 11 8 -0.000612625 0.000133709 -0.000049963 12 8 0.000296843 0.000004148 -0.000094332 13 8 0.000021396 -0.000011628 0.000057949 14 8 0.000143910 0.000022626 -0.000030595 15 6 0.000205607 0.000146633 -0.000178165 16 1 0.000006916 0.000014832 -0.000010292 17 1 0.000029832 0.000007517 -0.000028265 18 1 0.000015787 0.000028848 -0.000017321 19 6 -0.000236122 0.000024513 0.000056098 20 1 -0.000030364 0.000019174 -0.000027055 21 1 0.000002543 0.000006747 0.000004211 22 1 -0.000048393 0.000000397 0.000027445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612625 RMS 0.000110128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 13 Maximum DWI gradient std dev = 0.026551991 at pt 95 Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17348 NET REACTION COORDINATE UP TO THIS POINT = 22.20352 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440944 1.466365 -0.061645 2 6 0 0.611836 0.289866 -0.675187 3 6 0 -2.015116 1.719319 0.160826 4 6 0 -0.815680 2.226355 -0.138301 5 1 0 1.234516 1.926711 0.543203 6 1 0 -0.173449 -0.172951 -1.294176 7 1 0 -2.938280 2.303398 0.111759 8 1 0 -0.703727 3.273900 -0.443761 9 6 0 1.825226 -0.540916 -0.558276 10 6 0 -2.213693 0.323205 0.627341 11 8 0 -2.317634 -0.090742 1.755505 12 8 0 1.979717 -1.678013 -0.940496 13 8 0 -2.288862 -0.502422 -0.474143 14 8 0 2.833783 0.146713 0.088330 15 6 0 4.062231 -0.587161 0.339273 16 1 0 4.782174 0.209127 0.553425 17 1 0 3.903248 -1.239878 1.203112 18 1 0 4.347541 -1.172154 -0.542482 19 6 0 -2.429611 -1.928838 -0.227956 20 1 0 -2.992161 -2.116774 0.693667 21 1 0 -2.967108 -2.283833 -1.113307 22 1 0 -1.421450 -2.352545 -0.165735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337829 0.000000 3 C 2.479054 3.105339 0.000000 4 C 1.470566 2.464962 1.336117 0.000000 5 H 1.098871 2.133417 3.278617 2.181178 0.000000 6 H 2.141020 1.101826 3.014872 2.739558 3.125205 7 H 3.485663 4.156551 1.093521 2.138667 4.211919 8 H 2.173354 3.269361 2.121789 1.096900 2.558477 9 C 2.488384 1.475189 4.513756 3.848188 2.766112 10 C 2.971298 3.111479 1.485329 2.482464 3.803742 11 O 3.651899 3.825561 2.431221 3.348329 4.261168 12 O 3.609337 2.411231 5.358495 4.868455 3.968718 13 O 3.390887 3.013666 2.326855 3.119179 4.398848 14 O 2.736723 2.353827 5.098055 4.206525 2.435766 15 C 4.182275 3.701829 6.502757 5.651369 3.789079 16 H 4.561276 4.348302 6.974092 5.990297 3.941583 17 H 4.572845 4.086749 6.698525 6.006866 4.193435 18 H 4.738616 4.013802 7.024148 6.194520 4.524666 19 C 4.449174 3.791182 3.692155 4.458525 5.374548 20 H 5.019521 4.544719 3.994264 4.928693 5.851257 21 H 5.175403 4.429979 4.307544 5.091275 6.174654 22 H 4.250108 3.372851 4.127852 4.618879 5.086136 6 7 8 9 10 6 H 0.000000 7 H 3.969036 0.000000 8 H 3.589594 2.498740 0.000000 9 C 2.161400 5.588386 4.578377 0.000000 10 C 2.846224 2.170718 3.483369 4.297122 0.000000 11 O 3.728919 2.969682 4.331545 4.766500 1.206196 12 O 2.650740 6.414481 5.654119 1.209524 4.903842 13 O 2.292591 2.938988 4.095630 4.115128 1.378614 14 O 3.325200 6.161862 4.751463 1.381347 5.079241 15 C 4.558587 7.577219 6.183470 2.410794 6.348147 16 H 5.302623 8.011645 6.362572 3.246842 6.997187 17 H 4.898392 7.781540 6.656621 2.812332 6.339693 18 H 4.690714 8.098807 6.729967 2.600151 6.830400 19 C 3.051267 4.276210 5.485775 4.487659 2.418646 20 H 3.959179 4.458637 5.965739 5.220910 2.562013 21 H 3.506147 4.748085 6.038177 5.129550 3.223994 22 H 2.753455 4.904649 5.678848 3.738582 2.901079 11 12 13 14 15 11 O 0.000000 12 O 5.315550 0.000000 13 O 2.267518 4.451995 0.000000 14 O 5.419682 2.262197 5.194155 0.000000 15 C 6.553993 2.676684 6.403531 1.452800 0.000000 16 H 7.207093 3.694166 7.180651 2.004105 1.094647 17 H 6.350198 2.913244 6.457495 2.075844 1.094318 18 H 7.132653 2.453752 6.670461 2.104470 1.095952 19 C 2.706521 4.473567 1.454332 5.666681 6.653260 20 H 2.384805 5.251911 2.112947 6.279445 7.227016 21 H 3.668998 4.986778 2.010466 6.403267 7.375656 22 H 3.100010 3.552912 2.066513 4.941442 5.782938 16 17 18 19 20 16 H 0.000000 17 H 1.814998 0.000000 18 H 1.815999 1.802521 0.000000 19 C 7.562493 6.528992 6.826514 0.000000 20 H 8.116019 6.969587 7.502772 1.095979 0.000000 21 H 8.309285 7.325123 7.420631 1.094884 1.814853 22 H 6.750133 5.609294 5.900552 1.095349 1.805905 21 22 21 H 0.000000 22 H 1.814297 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021502 0.5185160 0.4376041 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.0925502879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000049 0.000111 -0.000080 Rot= 1.000000 0.000004 -0.000038 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223918139730 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.96D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.97D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.85D-07 Max=6.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047525 -0.000114385 0.000068445 2 6 0.000056786 -0.000126378 0.000086172 3 6 0.000026934 -0.000000887 0.000013905 4 6 0.000065912 -0.000085401 0.000050992 5 1 0.000005060 -0.000008407 0.000003157 6 1 0.000004766 -0.000013650 0.000012641 7 1 0.000009258 0.000005560 -0.000002238 8 1 0.000010814 -0.000008354 0.000004402 9 6 0.000122638 -0.000044272 -0.000000365 10 6 -0.000156432 0.000018382 0.000046896 11 8 -0.000582500 0.000129213 -0.000054940 12 8 0.000276812 0.000002185 -0.000083319 13 8 0.000022390 -0.000012706 0.000057509 14 8 0.000138506 0.000021908 -0.000032984 15 6 0.000194698 0.000138945 -0.000172353 16 1 0.000006376 0.000013701 -0.000009738 17 1 0.000028278 0.000007395 -0.000027858 18 1 0.000014662 0.000027982 -0.000016309 19 6 -0.000221059 0.000022399 0.000052829 20 1 -0.000027595 0.000018803 -0.000028504 21 1 0.000004359 0.000006368 0.000005169 22 1 -0.000048185 0.000001600 0.000026490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582500 RMS 0.000104538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.029175114 at pt 143 Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.37699 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442483 1.462671 -0.059408 2 6 0 0.613580 0.285922 -0.672390 3 6 0 -2.014299 1.719429 0.161122 4 6 0 -0.813401 2.223668 -0.136664 5 1 0 1.236515 1.923537 0.544543 6 1 0 -0.172185 -0.178316 -1.289684 7 1 0 -2.935772 2.306256 0.110881 8 1 0 -0.699456 3.271137 -0.442056 9 6 0 1.829126 -0.542198 -0.558228 10 6 0 -2.218616 0.324279 0.627680 11 8 0 -2.331839 -0.088068 1.755547 12 8 0 1.986380 -1.678196 -0.942494 13 8 0 -2.288260 -0.502505 -0.473316 14 8 0 2.836983 0.147439 0.087488 15 6 0 4.068617 -0.582662 0.333655 16 1 0 4.785787 0.215610 0.549734 17 1 0 3.913704 -1.239429 1.195157 18 1 0 4.354699 -1.163045 -0.550880 19 6 0 -2.436780 -1.927989 -0.226384 20 1 0 -3.008039 -2.112335 0.690601 21 1 0 -2.968052 -2.282041 -1.115874 22 1 0 -1.430966 -2.355711 -0.154837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337819 0.000000 3 C 2.479986 3.107319 0.000000 4 C 1.470485 2.465387 1.336073 0.000000 5 H 1.098927 2.133250 3.279705 2.180889 0.000000 6 H 2.141082 1.101815 3.016563 2.740463 3.125158 7 H 3.486150 4.158505 1.093620 2.138355 4.212187 8 H 2.172784 3.269346 2.121423 1.097014 2.556832 9 C 2.488192 1.475252 4.517115 3.848464 2.765346 10 C 2.974806 3.116566 1.485215 2.483250 3.808210 11 O 3.660016 3.835393 2.431063 3.351155 4.271561 12 O 3.609502 2.411493 5.363511 4.869566 3.968130 13 O 3.389719 3.013623 2.326920 3.117782 4.398381 14 O 2.735881 2.353745 5.100148 4.205505 2.434116 15 C 4.181715 3.701871 6.506247 5.650733 3.787652 16 H 4.559661 4.348085 6.975217 5.987849 3.938828 17 H 4.574348 4.087206 6.705616 6.009352 4.194638 18 H 4.737232 4.013757 7.027071 6.192790 4.522168 19 C 4.451361 3.795395 3.692196 4.458662 5.377888 20 H 5.024867 4.552527 3.993781 4.929679 5.858826 21 H 5.174044 4.429356 4.307218 5.089478 6.174322 22 H 4.254288 3.380275 4.128786 4.620870 5.090830 6 7 8 9 10 6 H 0.000000 7 H 3.971409 0.000000 8 H 3.590990 2.497568 0.000000 9 C 2.161639 5.591570 4.576980 0.000000 10 C 2.848993 2.170168 3.483699 4.305969 0.000000 11 O 3.734391 2.966892 4.333404 4.782616 1.206206 12 O 2.651337 6.419738 5.653322 1.209496 4.915012 13 O 2.291141 2.941036 4.094588 4.118453 1.378628 14 O 3.325329 6.163258 4.748084 1.381421 5.087451 15 C 4.558852 7.580036 6.179645 2.410894 6.359111 16 H 5.302841 8.011608 6.356711 3.247106 7.005679 17 H 4.898458 7.788637 6.656344 2.811753 6.353941 18 H 4.691290 8.100923 6.724455 2.600774 6.841755 19 C 3.052925 4.276865 5.485957 4.497609 2.418622 20 H 3.962831 4.457044 5.966091 5.236704 2.562077 21 H 3.503247 4.749572 6.036418 5.133316 3.224056 22 H 2.759250 4.906015 5.681464 3.752300 2.900875 11 12 13 14 15 11 O 0.000000 12 O 5.334318 0.000000 13 O 2.267485 4.458130 0.000000 14 O 5.436415 2.262152 5.196638 0.000000 15 C 6.575123 2.676651 6.408394 1.452779 0.000000 16 H 7.225428 3.694580 7.183624 2.004034 1.094651 17 H 6.375459 2.911468 6.464613 2.075973 1.094316 18 H 7.154368 2.455133 6.676169 2.104363 1.095942 19 C 2.706358 4.487712 1.454318 5.676134 6.666614 20 H 2.385165 5.272542 2.112898 6.295603 7.248888 21 H 3.669243 4.994105 2.010409 6.406940 7.382664 22 H 3.098927 3.571790 2.066581 4.953774 5.798943 16 17 18 19 20 16 H 0.000000 17 H 1.815003 0.000000 18 H 1.816005 1.802486 0.000000 19 C 7.573826 6.543970 6.842122 0.000000 20 H 8.135287 6.994789 7.526775 1.095984 0.000000 21 H 8.314717 7.333926 7.429270 1.094895 1.814870 22 H 6.764328 5.624417 5.920577 1.095321 1.805868 21 22 21 H 0.000000 22 H 1.814291 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047938 0.5168156 0.4363602 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9501944375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000052 0.000111 -0.000082 Rot= 1.000000 0.000002 -0.000038 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223958276257 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.95D-05 Max=8.42D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.96D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.83D-07 Max=6.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044835 -0.000108184 0.000066889 2 6 0.000054210 -0.000118666 0.000081933 3 6 0.000025554 -0.000001388 0.000014210 4 6 0.000062013 -0.000080896 0.000050271 5 1 0.000004735 -0.000008039 0.000003317 6 1 0.000004616 -0.000012728 0.000011846 7 1 0.000008928 0.000005116 -0.000002057 8 1 0.000010213 -0.000007956 0.000004414 9 6 0.000115247 -0.000041655 0.000000951 10 6 -0.000148672 0.000016375 0.000045862 11 8 -0.000552572 0.000124562 -0.000059697 12 8 0.000256983 0.000000038 -0.000072403 13 8 0.000023510 -0.000013557 0.000056981 14 8 0.000132967 0.000021244 -0.000035395 15 6 0.000183824 0.000131266 -0.000166467 16 1 0.000005843 0.000012574 -0.000009206 17 1 0.000026729 0.000007294 -0.000027425 18 1 0.000013540 0.000027096 -0.000015271 19 6 -0.000205923 0.000020207 0.000049549 20 1 -0.000024697 0.000018424 -0.000030036 21 1 0.000006197 0.000006027 0.000006269 22 1 -0.000048079 0.000002845 0.000025464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552572 RMS 0.000098999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 15 Maximum DWI gradient std dev = 0.032225327 at pt 143 Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.55047 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444016 1.458982 -0.057098 2 6 0 0.615332 0.282017 -0.669583 3 6 0 -2.013482 1.719531 0.161444 4 6 0 -0.811125 2.220986 -0.134960 5 1 0 1.238485 1.920326 0.546015 6 1 0 -0.170887 -0.183593 -1.285243 7 1 0 -2.933257 2.309098 0.110028 8 1 0 -0.695186 3.268385 -0.440250 9 6 0 1.832988 -0.543481 -0.558139 10 6 0 -2.223539 0.325352 0.627993 11 8 0 -2.346091 -0.085368 1.755490 12 8 0 1.992906 -1.678430 -0.944315 13 8 0 -2.287588 -0.502613 -0.472471 14 8 0 2.840221 0.148188 0.086534 15 6 0 4.074987 -0.578167 0.327923 16 1 0 4.789384 0.222035 0.546056 17 1 0 3.924115 -1.239051 1.186987 18 1 0 4.361840 -1.153833 -0.559426 19 6 0 -2.443825 -1.927139 -0.224844 20 1 0 -3.024038 -2.107865 0.687232 21 1 0 -2.968496 -2.280358 -1.118588 22 1 0 -1.440450 -2.358773 -0.143619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337809 0.000000 3 C 2.480915 3.109295 0.000000 4 C 1.470405 2.465807 1.336029 0.000000 5 H 1.098984 2.133085 3.280777 2.180602 0.000000 6 H 2.141144 1.101804 3.018267 2.741360 3.125110 7 H 3.486632 4.160450 1.093719 2.138043 4.212442 8 H 2.172216 3.269319 2.121058 1.097127 2.555203 9 C 2.488000 1.475315 4.520438 3.848727 2.764586 10 C 2.978308 3.121662 1.485102 2.484037 3.812646 11 O 3.668131 3.845254 2.430899 3.353980 4.281918 12 O 3.609649 2.411750 5.368424 4.870636 3.967528 13 O 3.388517 3.013543 2.326996 3.116384 4.397856 14 O 2.735070 2.353667 5.102270 4.204507 2.432520 15 C 4.181168 3.701911 6.509730 5.650099 3.786261 16 H 4.558076 4.347883 6.976346 5.985424 3.936125 17 H 4.575830 4.087609 6.712675 6.011814 4.195845 18 H 4.735872 4.013741 7.029979 6.191054 4.519712 19 C 4.453491 3.799554 3.692238 4.458781 5.381136 20 H 5.030291 4.560427 3.993324 4.930713 5.866461 21 H 5.172491 4.428453 4.306930 5.087619 6.173762 22 H 4.258398 3.387721 4.129648 4.622804 5.095388 6 7 8 9 10 6 H 0.000000 7 H 3.973787 0.000000 8 H 3.592360 2.496398 0.000000 9 C 2.161878 5.594708 4.575575 0.000000 10 C 2.851820 2.169617 3.484028 4.314765 0.000000 11 O 3.739948 2.964081 4.335253 4.798692 1.206216 12 O 2.651937 6.424882 5.652512 1.209468 4.926023 13 O 2.289715 2.943114 4.093557 4.121669 1.378641 14 O 3.325450 6.164668 4.744705 1.381495 5.095706 15 C 4.559105 7.582827 6.175808 2.410989 6.370072 16 H 5.303063 8.011564 6.350870 3.247390 7.014163 17 H 4.898465 7.795689 6.656037 2.811067 6.368162 18 H 4.691885 8.102994 6.718908 2.601465 6.853114 19 C 3.054611 4.277545 5.486129 4.507408 2.418589 20 H 3.966604 4.455443 5.966476 5.252518 2.562197 21 H 3.500116 4.751194 6.034619 5.136642 3.224164 22 H 2.765231 4.907325 5.684040 3.765967 2.900542 11 12 13 14 15 11 O 0.000000 12 O 5.352914 0.000000 13 O 2.267449 4.464057 0.000000 14 O 5.453236 2.262106 5.199081 0.000000 15 C 6.596290 2.676608 6.413166 1.452759 0.000000 16 H 7.243772 3.695032 7.186518 2.003959 1.094655 17 H 6.400755 2.909480 6.471584 2.076116 1.094313 18 H 7.176126 2.456662 6.681806 2.104246 1.095931 19 C 2.706177 4.501564 1.454305 5.685515 6.679835 20 H 2.385641 5.293022 2.112842 6.311904 7.270848 21 H 3.669563 5.000820 2.010343 6.410253 7.389215 22 H 3.097608 3.590531 2.066667 4.966081 5.814891 16 17 18 19 20 16 H 0.000000 17 H 1.815009 0.000000 18 H 1.816012 1.802450 0.000000 19 C 7.585022 6.558765 6.857625 0.000000 20 H 8.154626 7.020073 7.550862 1.095988 0.000000 21 H 8.319719 7.342213 7.437442 1.094907 1.814889 22 H 6.778426 5.639402 5.940651 1.095293 1.805829 21 22 21 H 0.000000 22 H 1.814287 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5074922 0.5151360 0.4351233 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.8096453591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000055 0.000112 -0.000085 Rot= 1.000000 0.000000 -0.000038 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223996237484 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=3.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.94D-05 Max=8.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.94D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.82D-07 Max=6.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042131 -0.000102008 0.000065245 2 6 0.000051553 -0.000111008 0.000077662 3 6 0.000024159 -0.000001798 0.000014549 4 6 0.000058132 -0.000076355 0.000049498 5 1 0.000004413 -0.000007671 0.000003465 6 1 0.000004451 -0.000011815 0.000011050 7 1 0.000008595 0.000004687 -0.000001868 8 1 0.000009616 -0.000007556 0.000004420 9 6 0.000107876 -0.000039064 0.000002237 10 6 -0.000140977 0.000014370 0.000044925 11 8 -0.000522847 0.000119766 -0.000064242 12 8 0.000237381 -0.000002270 -0.000061607 13 8 0.000024734 -0.000014189 0.000056371 14 8 0.000127305 0.000020629 -0.000037816 15 6 0.000173005 0.000123603 -0.000160516 16 1 0.000005321 0.000011453 -0.000008700 17 1 0.000025185 0.000007212 -0.000026963 18 1 0.000012424 0.000026186 -0.000014211 19 6 -0.000190762 0.000017922 0.000046271 20 1 -0.000021657 0.000018037 -0.000031659 21 1 0.000008057 0.000005731 0.000007532 22 1 -0.000048096 0.000004137 0.000024357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522847 RMS 0.000093521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 17 Maximum DWI gradient std dev = 0.035799561 at pt 143 Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.72394 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445542 1.455298 -0.054712 2 6 0 0.617092 0.278155 -0.666766 3 6 0 -2.012666 1.719628 0.161795 4 6 0 -0.808856 2.218312 -0.133182 5 1 0 1.240422 1.917075 0.547630 6 1 0 -0.169556 -0.188773 -1.280860 7 1 0 -2.930736 2.311928 0.109205 8 1 0 -0.690918 3.265648 -0.438332 9 6 0 1.836808 -0.544767 -0.558006 10 6 0 -2.228461 0.326424 0.628279 11 8 0 -2.360393 -0.082645 1.755329 12 8 0 1.999281 -1.678723 -0.945941 13 8 0 -2.286833 -0.502746 -0.471610 14 8 0 2.843496 0.148963 0.085458 15 6 0 4.081339 -0.573678 0.322070 16 1 0 4.792968 0.228398 0.542383 17 1 0 3.934474 -1.238745 1.178593 18 1 0 4.368958 -1.144523 -0.568127 19 6 0 -2.450727 -1.926288 -0.223342 20 1 0 -3.040149 -2.103369 0.683532 21 1 0 -2.968395 -2.278794 -1.121456 22 1 0 -1.449888 -2.361719 -0.132067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337799 0.000000 3 C 2.481840 3.111267 0.000000 4 C 1.470326 2.466221 1.335985 0.000000 5 H 1.099039 2.132922 3.281834 2.180318 0.000000 6 H 2.141204 1.101793 3.019984 2.742249 3.125061 7 H 3.487110 4.162385 1.093818 2.137731 4.212681 8 H 2.171651 3.269279 2.120695 1.097241 2.553594 9 C 2.487808 1.475377 4.523720 3.848976 2.763833 10 C 2.981800 3.126763 1.484989 2.484823 3.817044 11 O 3.676247 3.855145 2.430731 3.356806 4.292236 12 O 3.609776 2.412003 5.373229 4.871662 3.966911 13 O 3.387272 3.013415 2.327083 3.114981 4.397261 14 O 2.734290 2.353594 5.104422 4.203532 2.430981 15 C 4.180638 3.701949 6.513205 5.649466 3.784910 16 H 4.556525 4.347696 6.977483 5.983024 3.933477 17 H 4.577288 4.087954 6.719697 6.014248 4.197051 18 H 4.734539 4.013757 7.032871 6.189313 4.517304 19 C 4.455551 3.803644 3.692280 4.458877 5.384275 20 H 5.035788 4.568410 3.992898 4.931797 5.874157 21 H 5.170720 4.427239 4.306684 5.085691 6.172949 22 H 4.262425 3.395180 4.130432 4.624674 5.099788 6 7 8 9 10 6 H 0.000000 7 H 3.976167 0.000000 8 H 3.593703 2.495228 0.000000 9 C 2.162115 5.597799 4.574164 0.000000 10 C 2.854704 2.169068 3.484356 4.323501 0.000000 11 O 3.745594 2.961248 4.337091 4.814725 1.206227 12 O 2.652541 6.429906 5.651694 1.209440 4.936860 13 O 2.288302 2.945225 4.092535 4.124759 1.378654 14 O 3.325563 6.166095 4.741325 1.381567 5.104008 15 C 4.559347 7.585594 6.171958 2.411077 6.381029 16 H 5.303290 8.011513 6.345053 3.247695 7.022639 17 H 4.898409 7.802691 6.655693 2.810265 6.382349 18 H 4.692500 8.105021 6.713330 2.602229 6.864475 19 C 3.056312 4.278256 5.486287 4.517029 2.418548 20 H 3.970493 4.453837 5.966892 5.268336 2.562378 21 H 3.496726 4.752964 6.032776 5.139484 3.224319 22 H 2.771402 4.908574 5.686571 3.779565 2.900072 11 12 13 14 15 11 O 0.000000 12 O 5.371321 0.000000 13 O 2.267411 4.469752 0.000000 14 O 5.470153 2.262060 5.201473 0.000000 15 C 6.617497 2.676554 6.417833 1.452739 0.000000 16 H 7.262132 3.695524 7.189321 2.003879 1.094659 17 H 6.426084 2.907266 6.478389 2.076274 1.094311 18 H 7.197931 2.458350 6.687357 2.104118 1.095919 19 C 2.705979 4.515087 1.454294 5.694806 6.692901 20 H 2.386240 5.313319 2.112778 6.328346 7.292887 21 H 3.669963 5.006865 2.010267 6.413167 7.395264 22 H 3.096040 3.609106 2.066772 4.978352 5.830764 16 17 18 19 20 16 H 0.000000 17 H 1.815016 0.000000 18 H 1.816019 1.802411 0.000000 19 C 7.596060 6.573350 6.873001 0.000000 20 H 8.174030 7.045426 7.575019 1.095991 0.000000 21 H 8.324249 7.349934 7.445099 1.094919 1.814911 22 H 6.792410 5.654225 5.960763 1.095267 1.805789 21 22 21 H 0.000000 22 H 1.814285 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102465 0.5134792 0.4338944 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6710969469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000059 0.000112 -0.000088 Rot= 1.000000 -0.000002 -0.000037 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224032041929 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=3.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.92D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.93D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.80D-07 Max=6.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039416 -0.000095863 0.000063518 2 6 0.000048828 -0.000103404 0.000073371 3 6 0.000022752 -0.000002119 0.000014909 4 6 0.000054274 -0.000071786 0.000048676 5 1 0.000004096 -0.000007304 0.000003600 6 1 0.000004270 -0.000010914 0.000010254 7 1 0.000008259 0.000004271 -0.000001673 8 1 0.000009024 -0.000007155 0.000004421 9 6 0.000100544 -0.000036492 0.000003495 10 6 -0.000133355 0.000012363 0.000044084 11 8 -0.000493337 0.000114835 -0.000068585 12 8 0.000218040 -0.000004713 -0.000050950 13 8 0.000026033 -0.000014609 0.000055685 14 8 0.000121525 0.000020054 -0.000040232 15 6 0.000162263 0.000115959 -0.000154508 16 1 0.000004809 0.000010340 -0.000008221 17 1 0.000023651 0.000007149 -0.000026471 18 1 0.000011315 0.000025251 -0.000013131 19 6 -0.000175627 0.000015531 0.000043005 20 1 -0.000018462 0.000017641 -0.000033381 21 1 0.000009935 0.000005488 0.000008975 22 1 -0.000048250 0.000005478 0.000023159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493337 RMS 0.000088117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 15 Maximum DWI gradient std dev = 0.040007140 at pt 143 Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.89741 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447058 1.451622 -0.052244 2 6 0 0.618855 0.274341 -0.663943 3 6 0 -2.011853 1.719721 0.162179 4 6 0 -0.806592 2.215650 -0.131325 5 1 0 1.242322 1.913781 0.549397 6 1 0 -0.168193 -0.193846 -1.276544 7 1 0 -2.928209 2.314747 0.108421 8 1 0 -0.686653 3.262930 -0.436292 9 6 0 1.840577 -0.546057 -0.557826 10 6 0 -2.233383 0.327494 0.628537 11 8 0 -2.374750 -0.079902 1.755061 12 8 0 2.005490 -1.679086 -0.947349 13 8 0 -2.285984 -0.502901 -0.470734 14 8 0 2.846809 0.149767 0.084243 15 6 0 4.087670 -0.569197 0.316085 16 1 0 4.796537 0.234690 0.538707 17 1 0 3.944773 -1.238512 1.169965 18 1 0 4.376050 -1.135117 -0.576988 19 6 0 -2.457463 -1.925437 -0.221885 20 1 0 -3.056364 -2.098850 0.679473 21 1 0 -2.967697 -2.277358 -1.124485 22 1 0 -1.459266 -2.364539 -0.120163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337789 0.000000 3 C 2.482760 3.113234 0.000000 4 C 1.470249 2.466630 1.335943 0.000000 5 H 1.099094 2.132761 3.282872 2.180035 0.000000 6 H 2.141264 1.101782 3.021712 2.743129 3.125013 7 H 3.487582 4.164308 1.093917 2.137419 4.212904 8 H 2.171089 3.269226 2.120334 1.097354 2.552005 9 C 2.487615 1.475438 4.526961 3.849212 2.763088 10 C 2.985279 3.131867 1.484877 2.485609 3.821399 11 O 3.684362 3.865067 2.430558 3.359633 4.302512 12 O 3.609884 2.412251 5.377917 4.872646 3.966279 13 O 3.385973 3.013225 2.327182 3.113570 4.396585 14 O 2.733543 2.353525 5.106606 4.202580 2.429505 15 C 4.180123 3.701984 6.516672 5.648836 3.783599 16 H 4.555010 4.347525 6.978630 5.980653 3.930892 17 H 4.578714 4.088236 6.726675 6.016648 4.198249 18 H 4.733239 4.013807 7.035749 6.187571 4.514950 19 C 4.457527 3.807646 3.692323 4.458944 5.387288 20 H 5.041352 4.576466 3.992504 4.932928 5.881907 21 H 5.168708 4.425678 4.306482 5.083686 6.171854 22 H 4.266354 3.402642 4.131132 4.626472 5.104010 6 7 8 9 10 6 H 0.000000 7 H 3.978550 0.000000 8 H 3.595014 2.494061 0.000000 9 C 2.162351 5.600840 4.572750 0.000000 10 C 2.857646 2.168519 3.484683 4.332170 0.000000 11 O 3.751334 2.958392 4.338920 4.830707 1.206239 12 O 2.653150 6.434807 5.650870 1.209413 4.947507 13 O 2.286894 2.947373 4.091519 4.127705 1.378666 14 O 3.325665 6.167540 4.737942 1.381639 5.112356 15 C 4.559575 7.588334 6.168097 2.411158 6.391978 16 H 5.303520 8.011460 6.339262 3.248023 7.031106 17 H 4.898287 7.809635 6.655309 2.809341 6.396493 18 H 4.693134 8.107006 6.707725 2.603072 6.875836 19 C 3.058018 4.279002 5.486428 4.526444 2.418497 20 H 3.974491 4.452231 5.967340 5.284137 2.562624 21 H 3.493046 4.754897 6.030884 5.141790 3.224525 22 H 2.777769 4.909762 5.689049 3.793072 2.899457 11 12 13 14 15 11 O 0.000000 12 O 5.389519 0.000000 13 O 2.267371 4.475190 0.000000 14 O 5.487172 2.262013 5.203800 0.000000 15 C 6.638745 2.676489 6.422378 1.452720 0.000000 16 H 7.280512 3.696058 7.192018 2.003794 1.094663 17 H 6.451441 2.904814 6.485009 2.076448 1.094309 18 H 7.219781 2.460208 6.692808 2.103980 1.095906 19 C 2.705763 4.528238 1.454283 5.703988 6.705786 20 H 2.386972 5.333397 2.112704 6.344921 7.314992 21 H 3.670447 5.012175 2.010180 6.415640 7.400761 22 H 3.094211 3.627482 2.066896 4.990571 5.846544 16 17 18 19 20 16 H 0.000000 17 H 1.815024 0.000000 18 H 1.816027 1.802370 0.000000 19 C 7.606916 6.587696 6.888222 0.000000 20 H 8.193490 7.070833 7.599227 1.095993 0.000000 21 H 8.328261 7.357033 7.452187 1.094931 1.814936 22 H 6.806261 5.668863 5.980893 1.095242 1.805749 21 22 21 H 0.000000 22 H 1.814284 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5130578 0.5118472 0.4326745 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.5347723637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000064 0.000113 -0.000091 Rot= 1.000000 -0.000005 -0.000037 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224065712085 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.91D-05 Max=8.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.91D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.78D-07 Max=6.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036697 -0.000089753 0.000061716 2 6 0.000046043 -0.000095863 0.000069080 3 6 0.000021334 -0.000002358 0.000015285 4 6 0.000050443 -0.000067196 0.000047798 5 1 0.000003782 -0.000006938 0.000003722 6 1 0.000004074 -0.000010025 0.000009461 7 1 0.000007920 0.000003869 -0.000001475 8 1 0.000008438 -0.000006755 0.000004415 9 6 0.000093272 -0.000033941 0.000004726 10 6 -0.000125815 0.000010356 0.000043327 11 8 -0.000464063 0.000109775 -0.000072725 12 8 0.000198999 -0.000007263 -0.000040459 13 8 0.000027376 -0.000014823 0.000054925 14 8 0.000115637 0.000019510 -0.000042628 15 6 0.000151616 0.000108344 -0.000148452 16 1 0.000004314 0.000009239 -0.000007773 17 1 0.000022128 0.000007102 -0.000025945 18 1 0.000010218 0.000024288 -0.000012035 19 6 -0.000160572 0.000013019 0.000039757 20 1 -0.000015103 0.000017234 -0.000035207 21 1 0.000011829 0.000005306 0.000010624 22 1 -0.000048563 0.000006871 0.000021862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464063 RMS 0.000082801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 9 Maximum DWI gradient std dev = 0.044982597 at pt 143 Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 23.07089 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448562 1.447956 -0.049689 2 6 0 0.620619 0.270581 -0.661113 3 6 0 -2.011044 1.719815 0.162601 4 6 0 -0.804336 2.213005 -0.129381 5 1 0 1.244181 1.910441 0.551331 6 1 0 -0.166800 -0.198798 -1.272305 7 1 0 -2.925680 2.317556 0.107681 8 1 0 -0.682391 3.260237 -0.434120 9 6 0 1.844289 -0.547351 -0.557595 10 6 0 -2.238301 0.328565 0.628764 11 8 0 -2.389166 -0.077144 1.754679 12 8 0 2.011515 -1.679531 -0.948516 13 8 0 -2.285027 -0.503074 -0.469847 14 8 0 2.850160 0.150605 0.082874 15 6 0 4.093975 -0.564727 0.309960 16 1 0 4.800095 0.240903 0.535016 17 1 0 3.955001 -1.238350 1.161093 18 1 0 4.383107 -1.125623 -0.586018 19 6 0 -2.464008 -1.924585 -0.220477 20 1 0 -3.072670 -2.094316 0.675026 21 1 0 -2.966348 -2.276061 -1.127683 22 1 0 -1.468568 -2.367220 -0.107891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337780 0.000000 3 C 2.483674 3.115193 0.000000 4 C 1.470172 2.467032 1.335901 0.000000 5 H 1.099148 2.132601 3.283890 2.179756 0.000000 6 H 2.141322 1.101772 3.023452 2.743997 3.124964 7 H 3.488048 4.166220 1.094016 2.137107 4.213111 8 H 2.170531 3.269160 2.119975 1.097466 2.550440 9 C 2.487423 1.475499 4.530156 3.849435 2.762352 10 C 2.988741 3.136968 1.484766 2.486394 3.825704 11 O 3.692475 3.875018 2.430381 3.362462 4.312742 12 O 3.609970 2.412494 5.382481 4.873586 3.965632 13 O 3.384607 3.012956 2.327293 3.112146 4.395812 14 O 2.732831 2.353459 5.108824 4.201654 2.428095 15 C 4.179626 3.702016 6.520130 5.648210 3.782333 16 H 4.553536 4.347370 6.979791 5.978316 3.928377 17 H 4.580104 4.088449 6.733604 6.019009 4.199434 18 H 4.731977 4.013894 7.038616 6.185833 4.512660 19 C 4.459402 3.811540 3.692367 4.458976 5.390156 20 H 5.046977 4.584581 3.992145 4.934108 5.889700 21 H 5.166429 4.423732 4.306328 5.081596 6.170449 22 H 4.270169 3.410096 4.131743 4.628189 5.108029 6 7 8 9 10 6 H 0.000000 7 H 3.980932 0.000000 8 H 3.596292 2.492898 0.000000 9 C 2.162586 5.603828 4.571333 0.000000 10 C 2.860645 2.167973 3.485008 4.340762 0.000000 11 O 3.757172 2.955510 4.340741 4.846632 1.206252 12 O 2.653764 6.439577 5.650048 1.209386 4.957943 13 O 2.285478 2.949565 4.090505 4.130486 1.378678 14 O 3.325755 6.169005 4.734555 1.381710 5.120752 15 C 4.559789 7.591049 6.164226 2.411232 6.402915 16 H 5.303752 8.011410 6.333502 3.248374 7.039566 17 H 4.898096 7.816516 6.654878 2.808287 6.410584 18 H 4.693789 8.108950 6.702098 2.603998 6.887191 19 C 3.059714 4.279789 5.486546 4.535620 2.418437 20 H 3.978588 4.450629 5.967820 5.299899 2.562940 21 H 3.489041 4.757005 6.028938 5.143507 3.224784 22 H 2.784334 4.910883 5.691465 3.806465 2.898690 11 12 13 14 15 11 O 0.000000 12 O 5.407485 0.000000 13 O 2.267328 4.480340 0.000000 14 O 5.504302 2.261966 5.206049 0.000000 15 C 6.660035 2.676414 6.426785 1.452702 0.000000 16 H 7.298918 3.696635 7.194595 2.003704 1.094667 17 H 6.476820 2.902108 6.491421 2.076638 1.094308 18 H 7.241675 2.462249 6.698140 2.103830 1.095891 19 C 2.705528 4.540969 1.454274 5.713040 6.718461 20 H 2.387847 5.353210 2.112620 6.361621 7.337146 21 H 3.671020 5.016679 2.010082 6.417627 7.405649 22 H 3.092105 3.645620 2.067041 5.002725 5.862207 16 17 18 19 20 16 H 0.000000 17 H 1.815033 0.000000 18 H 1.816036 1.802326 0.000000 19 C 7.617565 6.601768 6.903257 0.000000 20 H 8.212994 7.096273 7.623464 1.095993 0.000000 21 H 8.331705 7.363451 7.458646 1.094944 1.814964 22 H 6.819954 5.683289 6.001023 1.095218 1.805706 21 22 21 H 0.000000 22 H 1.814285 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5159269 0.5102425 0.4314649 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.4009277525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000069 0.000113 -0.000095 Rot= 1.000000 -0.000007 -0.000036 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224097275706 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.90D-05 Max=8.38D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.90D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.76D-07 Max=6.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033981 -0.000083684 0.000059842 2 6 0.000043207 -0.000088396 0.000064802 3 6 0.000019910 -0.000002520 0.000015663 4 6 0.000046648 -0.000062596 0.000046866 5 1 0.000003472 -0.000006573 0.000003830 6 1 0.000003862 -0.000009151 0.000008673 7 1 0.000007577 0.000003482 -0.000001275 8 1 0.000007858 -0.000006356 0.000004404 9 6 0.000086090 -0.000031417 0.000005929 10 6 -0.000118375 0.000008341 0.000042649 11 8 -0.000435042 0.000104600 -0.000076663 12 8 0.000180296 -0.000009884 -0.000030154 13 8 0.000028732 -0.000014835 0.000054099 14 8 0.000109644 0.000018992 -0.000044990 15 6 0.000141090 0.000100769 -0.000142357 16 1 0.000003837 0.000008157 -0.000007357 17 1 0.000020620 0.000007071 -0.000025380 18 1 0.000009137 0.000023294 -0.000010931 19 6 -0.000145658 0.000010374 0.000036536 20 1 -0.000011565 0.000016815 -0.000037140 21 1 0.000013732 0.000005197 0.000012502 22 1 -0.000049053 0.000008321 0.000020452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435042 RMS 0.000077591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 24 Maximum DWI gradient std dev = 0.050896650 at pt 190 Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 23.24435 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450051 1.444304 -0.047040 2 6 0 0.622379 0.266883 -0.658279 3 6 0 -2.010240 1.719911 0.163065 4 6 0 -0.802091 2.210382 -0.127344 5 1 0 1.245994 1.907051 0.553444 6 1 0 -0.165380 -0.203614 -1.268153 7 1 0 -2.923150 2.320360 0.106994 8 1 0 -0.678134 3.257577 -0.431802 9 6 0 1.847933 -0.548652 -0.557306 10 6 0 -2.243215 0.329635 0.628959 11 8 0 -2.403642 -0.074375 1.754178 12 8 0 2.017333 -1.680070 -0.949412 13 8 0 -2.283949 -0.503263 -0.468951 14 8 0 2.853551 0.151482 0.081334 15 6 0 4.100249 -0.560274 0.303682 16 1 0 4.803641 0.247028 0.531295 17 1 0 3.965149 -1.238260 1.151968 18 1 0 4.390122 -1.116050 -0.595222 19 6 0 -2.470335 -1.923734 -0.219127 20 1 0 -3.089049 -2.089773 0.670155 21 1 0 -2.964289 -2.274914 -1.131056 22 1 0 -1.477774 -2.369748 -0.095237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337770 0.000000 3 C 2.484580 3.117143 0.000000 4 C 1.470097 2.467427 1.335861 0.000000 5 H 1.099201 2.132444 3.284886 2.179480 0.000000 6 H 2.141379 1.101762 3.025201 2.744854 3.124916 7 H 3.488507 4.168115 1.094114 2.136797 4.213300 8 H 2.169978 3.269079 2.119620 1.097578 2.548901 9 C 2.487230 1.475559 4.533300 3.849644 2.761625 10 C 2.992180 3.142061 1.484656 2.487176 3.829951 11 O 3.700585 3.884998 2.430199 3.365294 4.322921 12 O 3.610036 2.412733 5.386912 4.874481 3.964969 13 O 3.383161 3.012593 2.327416 3.110703 4.394929 14 O 2.732156 2.353396 5.111077 4.200754 2.426757 15 C 4.179149 3.702045 6.523580 5.647589 3.781117 16 H 4.552108 4.347232 6.980971 5.976018 3.925942 17 H 4.581450 4.088589 6.740473 6.021324 4.200597 18 H 4.730758 4.014021 7.041471 6.184104 4.510445 19 C 4.461160 3.815303 3.692413 4.458966 5.392855 20 H 5.052653 4.592741 3.991824 4.935334 5.897527 21 H 5.163854 4.421362 4.306227 5.079411 6.168700 22 H 4.273853 3.417526 4.132257 4.629813 5.111821 6 7 8 9 10 6 H 0.000000 7 H 3.983311 0.000000 8 H 3.597533 2.491741 0.000000 9 C 2.162819 5.606759 4.569917 0.000000 10 C 2.863701 2.167428 3.485332 4.349265 0.000000 11 O 3.763110 2.952601 4.342555 4.862487 1.206266 12 O 2.654385 6.444207 5.649232 1.209360 4.968142 13 O 2.284042 2.951803 4.089491 4.133076 1.378689 14 O 3.325831 6.170491 4.731166 1.381779 5.129196 15 C 4.559985 7.593739 6.160346 2.411299 6.413835 16 H 5.303986 8.011369 6.327781 3.248748 7.048016 17 H 4.897831 7.823324 6.654393 2.807094 6.424610 18 H 4.694463 8.110855 6.696457 2.605015 6.898535 19 C 3.061386 4.280623 5.486638 4.544519 2.418368 20 H 3.982772 4.449038 5.968331 5.315591 2.563331 21 H 3.484676 4.759307 6.026932 5.144575 3.225101 22 H 2.791101 4.911936 5.693811 3.819716 2.897762 11 12 13 14 15 11 O 0.000000 12 O 5.425189 0.000000 13 O 2.267283 4.485169 0.000000 14 O 5.521548 2.261919 5.208206 0.000000 15 C 6.681364 2.676327 6.431034 1.452684 0.000000 16 H 7.317353 3.697257 7.197038 2.003608 1.094671 17 H 6.502213 2.899134 6.497601 2.076846 1.094306 18 H 7.263608 2.464487 6.703333 2.103667 1.095875 19 C 2.705275 4.553224 1.454266 5.721937 6.730893 20 H 2.388874 5.372709 2.112525 6.378435 7.359326 21 H 3.671685 5.020298 2.009973 6.419077 7.409869 22 H 3.089709 3.663475 2.067206 5.014794 5.877727 16 17 18 19 20 16 H 0.000000 17 H 1.815044 0.000000 18 H 1.816045 1.802280 0.000000 19 C 7.627979 6.615529 6.918068 0.000000 20 H 8.232526 7.121722 7.647701 1.095993 0.000000 21 H 8.334527 7.369122 7.464412 1.094958 1.814994 22 H 6.833464 5.697473 6.021126 1.095195 1.805663 21 22 21 H 0.000000 22 H 1.814288 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5188546 0.5086681 0.4302671 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2698616099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000075 0.000114 -0.000099 Rot= 1.000000 -0.000010 -0.000036 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224126765830 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.89D-05 Max=8.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.88D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.73D-07 Max=6.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.66D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031280 -0.000077672 0.000057901 2 6 0.000040332 -0.000081014 0.000060558 3 6 0.000018482 -0.000002610 0.000016032 4 6 0.000042896 -0.000057996 0.000045880 5 1 0.000003166 -0.000006210 0.000003922 6 1 0.000003637 -0.000008293 0.000007894 7 1 0.000007231 0.000003109 -0.000001075 8 1 0.000007284 -0.000005959 0.000004386 9 6 0.000079020 -0.000028925 0.000007115 10 6 -0.000111046 0.000006318 0.000042043 11 8 -0.000406306 0.000099320 -0.000080395 12 8 0.000161988 -0.000012538 -0.000020069 13 8 0.000030071 -0.000014649 0.000053207 14 8 0.000103553 0.000018485 -0.000047305 15 6 0.000130712 0.000093254 -0.000136236 16 1 0.000003382 0.000007097 -0.000006976 17 1 0.000019132 0.000007050 -0.000024770 18 1 0.000008076 0.000022265 -0.000009824 19 6 -0.000130955 0.000007588 0.000033347 20 1 -0.000007836 0.000016380 -0.000039182 21 1 0.000015637 0.000005172 0.000014634 22 1 -0.000049735 0.000009827 0.000018916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406306 RMS 0.000072508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 21 Maximum DWI gradient std dev = 0.057942893 at pt 190 Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 23.41782 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451521 1.440669 -0.044291 2 6 0 0.624133 0.263256 -0.655442 3 6 0 -2.009444 1.720014 0.163578 4 6 0 -0.799858 2.207788 -0.125205 5 1 0 1.247755 1.903610 0.555753 6 1 0 -0.163936 -0.208277 -1.264100 7 1 0 -2.920623 2.323158 0.106369 8 1 0 -0.673884 3.254956 -0.429326 9 6 0 1.851500 -0.549959 -0.556953 10 6 0 -2.248121 0.330704 0.629119 11 8 0 -2.418178 -0.071601 1.753549 12 8 0 2.022922 -1.680717 -0.950003 13 8 0 -2.282733 -0.503465 -0.468050 14 8 0 2.856981 0.152403 0.079600 15 6 0 4.106487 -0.555842 0.297239 16 1 0 4.807178 0.253054 0.527525 17 1 0 3.975203 -1.238238 1.142581 18 1 0 4.397084 -1.106412 -0.604609 19 6 0 -2.476409 -1.922885 -0.217844 20 1 0 -3.105480 -2.085232 0.664828 21 1 0 -2.961457 -2.273928 -1.134610 22 1 0 -1.486862 -2.372107 -0.082190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337760 0.000000 3 C 2.485477 3.119081 0.000000 4 C 1.470023 2.467814 1.335821 0.000000 5 H 1.099252 2.132290 3.285857 2.179208 0.000000 6 H 2.141435 1.101753 3.026957 2.745696 3.124868 7 H 3.488960 4.169993 1.094213 2.136488 4.213471 8 H 2.169430 3.268982 2.119269 1.097688 2.547394 9 C 2.487039 1.475618 4.536390 3.849840 2.760910 10 C 2.995592 3.147140 1.484547 2.487954 3.834132 11 O 3.708688 3.895000 2.430012 3.368129 4.333041 12 O 3.610079 2.412967 5.391198 4.875331 3.964289 13 O 3.381623 3.012116 2.327552 3.109237 4.393920 14 O 2.731522 2.353335 5.113370 4.199883 2.425501 15 C 4.178692 3.702068 6.527021 5.646975 3.779957 16 H 4.550731 4.347112 6.982176 5.973767 3.923598 17 H 4.582744 4.088648 6.747274 6.023585 4.201731 18 H 4.729592 4.014192 7.044317 6.182390 4.508319 19 C 4.462779 3.818909 3.692459 4.458909 5.395361 20 H 5.058368 4.600926 3.991547 4.936605 5.905372 21 H 5.160954 4.418524 4.306181 5.077124 6.166572 22 H 4.277385 3.424917 4.132668 4.631335 5.115355 6 7 8 9 10 6 H 0.000000 7 H 3.985683 0.000000 8 H 3.598732 2.490592 0.000000 9 C 2.163050 5.609630 4.568504 0.000000 10 C 2.866811 2.166887 3.485653 4.357663 0.000000 11 O 3.769150 2.949666 4.344362 4.878258 1.206280 12 O 2.655011 6.448688 5.648428 1.209334 4.978077 13 O 2.282571 2.954092 4.088474 4.135450 1.378701 14 O 3.325892 6.172001 4.727774 1.381848 5.137687 15 C 4.560163 7.596403 6.156462 2.411357 6.424729 16 H 5.304217 8.011343 6.322106 3.249147 7.056458 17 H 4.897490 7.830050 6.653848 2.805755 6.438554 18 H 4.695155 8.112723 6.690813 2.606129 6.909858 19 C 3.063016 4.281510 5.486699 4.553100 2.418290 20 H 3.987030 4.447466 5.968872 5.331178 2.563803 21 H 3.479914 4.761816 6.024862 5.144930 3.225476 22 H 2.798072 4.912915 5.696075 3.832790 2.896664 11 12 13 14 15 11 O 0.000000 12 O 5.442593 0.000000 13 O 2.267235 4.489640 0.000000 14 O 5.538915 2.261873 5.210253 0.000000 15 C 6.702729 2.676228 6.435102 1.452668 0.000000 16 H 7.335824 3.697924 7.199328 2.003506 1.094675 17 H 6.527606 2.895876 6.503521 2.077073 1.094305 18 H 7.285571 2.466935 6.708364 2.103491 1.095857 19 C 2.705002 4.564941 1.454259 5.730650 6.743044 20 H 2.390064 5.391829 2.112419 6.395345 7.381505 21 H 3.672446 5.022948 2.009852 6.419938 7.413355 22 H 3.087007 3.680992 2.067394 5.026758 5.893075 16 17 18 19 20 16 H 0.000000 17 H 1.815056 0.000000 18 H 1.816054 1.802230 0.000000 19 C 7.638124 6.628936 6.932613 0.000000 20 H 8.252066 7.147148 7.671898 1.095990 0.000000 21 H 8.336667 7.373975 7.469412 1.094972 1.815028 22 H 6.846763 5.711381 6.041169 1.095173 1.805618 21 22 21 H 0.000000 22 H 1.814292 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5218413 0.5071273 0.4290830 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.1419220296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000082 0.000114 -0.000103 Rot= 1.000000 -0.000012 -0.000036 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224154221890 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.89D-05 Max=8.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.87D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.72D-07 Max=6.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.66D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028602 -0.000071725 0.000055894 2 6 0.000037431 -0.000073738 0.000056371 3 6 0.000017059 -0.000002633 0.000016384 4 6 0.000039200 -0.000053415 0.000044831 5 1 0.000002865 -0.000005849 0.000003998 6 1 0.000003400 -0.000007454 0.000007127 7 1 0.000006881 0.000002752 -0.000000877 8 1 0.000006719 -0.000005566 0.000004362 9 6 0.000072103 -0.000026479 0.000008272 10 6 -0.000103842 0.000004288 0.000041498 11 8 -0.000377893 0.000093946 -0.000083909 12 8 0.000144128 -0.000015170 -0.000010226 13 8 0.000031348 -0.000014270 0.000052254 14 8 0.000097366 0.000017975 -0.000049553 15 6 0.000120511 0.000085823 -0.000130101 16 1 0.000002953 0.000006071 -0.000006632 17 1 0.000017665 0.000007036 -0.000024109 18 1 0.000007043 0.000021196 -0.000008728 19 6 -0.000116539 0.000004654 0.000030194 20 1 -0.000003911 0.000015927 -0.000041325 21 1 0.000017530 0.000005244 0.000017037 22 1 -0.000050620 0.000011388 0.000017239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377893 RMS 0.000067574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 23 Maximum DWI gradient std dev = 0.066353089 at pt 190 Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 23.59129 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452969 1.437058 -0.041433 2 6 0 0.625873 0.259710 -0.652604 3 6 0 -2.008659 1.720128 0.164143 4 6 0 -0.797640 2.205230 -0.122954 5 1 0 1.249459 1.900114 0.558274 6 1 0 -0.162470 -0.212765 -1.260159 7 1 0 -2.918102 2.325953 0.105814 8 1 0 -0.669645 3.252384 -0.426673 9 6 0 1.854976 -0.551275 -0.556531 10 6 0 -2.253015 0.331772 0.629241 11 8 0 -2.432773 -0.068831 1.752786 12 8 0 2.028252 -1.681489 -0.950253 13 8 0 -2.281362 -0.503675 -0.467150 14 8 0 2.860449 0.153373 0.077651 15 6 0 4.112680 -0.551438 0.290616 16 1 0 4.810709 0.258967 0.523683 17 1 0 3.985149 -1.238281 1.132926 18 1 0 4.403978 -1.096730 -0.614184 19 6 0 -2.482197 -1.922040 -0.216637 20 1 0 -3.121932 -2.080706 0.659006 21 1 0 -2.957785 -2.273114 -1.138352 22 1 0 -1.495806 -2.374280 -0.068744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337750 0.000000 3 C 2.486363 3.121003 0.000000 4 C 1.469951 2.468191 1.335783 0.000000 5 H 1.099302 2.132138 3.286802 2.178940 0.000000 6 H 2.141490 1.101745 3.028717 2.746521 3.124821 7 H 3.489404 4.171849 1.094310 2.136181 4.213624 8 H 2.168889 3.268870 2.118923 1.097798 2.545921 9 C 2.486849 1.475676 4.539418 3.850023 2.760208 10 C 2.998968 3.152193 1.484439 2.488727 3.838236 11 O 3.716777 3.905017 2.429821 3.370967 4.343090 12 O 3.610098 2.413195 5.395324 4.876133 3.963591 13 O 3.379977 3.011506 2.327702 3.107743 4.392766 14 O 2.730932 2.353276 5.115703 4.199045 2.424334 15 C 4.178261 3.702087 6.530452 5.646371 3.778861 16 H 4.549413 4.347011 6.983412 5.971571 3.921360 17 H 4.583978 4.088621 6.753995 6.025784 4.202826 18 H 4.728488 4.014409 7.047155 6.180702 4.506299 19 C 4.464239 3.822329 3.692508 4.458796 5.397648 20 H 5.064108 4.609111 3.991316 4.937919 5.913216 21 H 5.157698 4.415173 4.306194 5.074724 6.164030 22 H 4.280744 3.432247 4.132969 4.632741 5.118601 6 7 8 9 10 6 H 0.000000 7 H 3.988043 0.000000 8 H 3.599887 2.489453 0.000000 9 C 2.163277 5.612434 4.567099 0.000000 10 C 2.869971 2.166351 3.485971 4.365938 0.000000 11 O 3.775292 2.946702 4.346163 4.893923 1.206295 12 O 2.655645 6.453006 5.647644 1.209308 4.987712 13 O 2.281052 2.956437 4.087450 4.137577 1.378712 14 O 3.325933 6.173537 4.724381 1.381916 5.146222 15 C 4.560319 7.599042 6.152577 2.411408 6.435589 16 H 5.304445 8.011340 6.316487 3.249571 7.064888 17 H 4.897068 7.836683 6.653234 2.804260 6.452399 18 H 4.695862 8.114556 6.685178 2.607347 6.921148 19 C 3.064586 4.282456 5.486722 4.561314 2.418202 20 H 3.991342 4.445921 5.969444 5.346615 2.564361 21 H 3.474717 4.764550 6.022724 5.144503 3.225913 22 H 2.805246 4.913817 5.698246 3.845650 2.895387 11 12 13 14 15 11 O 0.000000 12 O 5.459655 0.000000 13 O 2.267185 4.493708 0.000000 14 O 5.556407 2.261826 5.212173 0.000000 15 C 6.724121 2.676119 6.438965 1.452651 0.000000 16 H 7.354331 3.698638 7.201448 2.003399 1.094679 17 H 6.552981 2.892320 6.509151 2.077319 1.094304 18 H 7.307550 2.469607 6.713204 2.103301 1.095838 19 C 2.704710 4.576046 1.454253 5.739147 6.754869 20 H 2.391429 5.410497 2.112300 6.412329 7.403646 21 H 3.673306 5.024536 2.009720 6.420152 7.416036 22 H 3.083987 3.698108 2.067605 5.038593 5.908215 16 17 18 19 20 16 H 0.000000 17 H 1.815070 0.000000 18 H 1.816063 1.802178 0.000000 19 C 7.647963 6.641943 6.946840 0.000000 20 H 8.271588 7.172508 7.696008 1.095987 0.000000 21 H 8.338063 7.377934 7.473566 1.094986 1.815065 22 H 6.859817 5.724978 6.061113 1.095153 1.805572 21 22 21 H 0.000000 22 H 1.814299 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5248871 0.5056242 0.4279145 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.0175145472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000090 0.000114 -0.000108 Rot= 1.000000 -0.000016 -0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224179690505 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.88D-05 Max=8.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.85D-06 Max=2.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.70D-07 Max=6.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.09D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.66D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025962 -0.000065867 0.000053825 2 6 0.000034519 -0.000066590 0.000052260 3 6 0.000015646 -0.000002598 0.000016708 4 6 0.000035570 -0.000048866 0.000043724 5 1 0.000002569 -0.000005491 0.000004053 6 1 0.000003151 -0.000006637 0.000006378 7 1 0.000006528 0.000002412 -0.000000682 8 1 0.000006163 -0.000005180 0.000004329 9 6 0.000065377 -0.000024096 0.000009404 10 6 -0.000096786 0.000002254 0.000041001 11 8 -0.000349850 0.000088494 -0.000087187 12 8 0.000126787 -0.000017719 -0.000000660 13 8 0.000032529 -0.000013699 0.000051235 14 8 0.000091087 0.000017444 -0.000051721 15 6 0.000110516 0.000078503 -0.000123965 16 1 0.000002558 0.000005089 -0.000006326 17 1 0.000016226 0.000007021 -0.000023385 18 1 0.000006047 0.000020083 -0.000007656 19 6 -0.000102499 0.000001570 0.000027084 20 1 0.000000214 0.000015448 -0.000043556 21 1 0.000019395 0.000005426 0.000019730 22 1 -0.000051711 0.000012998 0.000015409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349850 RMS 0.000062817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 25 Maximum DWI gradient std dev = 0.076397975 at pt 190 Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 23.76475 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513719 2.054062 0.133276 2 6 0 0.516454 0.934041 -0.755615 3 6 0 -1.497950 1.330057 -0.404817 4 6 0 -0.800714 2.475524 0.094422 5 1 0 1.341821 2.383749 0.739170 6 1 0 0.277769 1.033340 -1.820705 7 1 0 -2.251298 1.450744 -1.191136 8 1 0 -1.225715 3.445641 0.278251 9 6 0 1.342253 -0.269639 -0.465036 10 6 0 -1.626362 0.067567 0.361539 11 8 0 -1.344167 -0.185325 1.509121 12 8 0 1.078069 -1.429708 -0.679170 13 8 0 -2.201792 -0.863518 -0.479999 14 8 0 2.546370 0.111411 0.088790 15 6 0 3.458617 -0.957926 0.462944 16 1 0 4.389812 -0.417631 0.662349 17 1 0 3.070196 -1.451496 1.359529 18 1 0 3.564878 -1.672516 -0.359870 19 6 0 -2.219285 -2.237616 -0.003873 20 1 0 -2.547218 -2.278880 1.039751 21 1 0 -2.931155 -2.719148 -0.680760 22 1 0 -1.204609 -2.642002 -0.117610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429889 0.000000 3 C 2.204663 2.082717 0.000000 4 C 1.380897 2.198560 1.430899 0.000000 5 H 1.077754 2.239926 3.237788 2.239326 0.000000 6 H 2.217113 1.096015 2.290405 2.628828 3.083631 7 H 3.124641 2.849054 1.095626 2.192493 4.184147 8 H 2.232295 3.226789 2.239730 1.074962 2.816433 9 C 2.538510 1.488363 3.260277 3.527212 2.913861 10 C 2.928859 2.567191 1.482454 2.559551 3.783836 11 O 3.218624 3.137502 2.446055 3.062161 3.795720 12 O 3.621493 2.430753 3.785160 4.402171 4.077218 13 O 4.032664 3.270480 2.304955 3.666358 4.958660 14 O 2.812035 2.347403 4.252678 4.097809 2.652820 15 C 4.225302 3.704153 5.527696 5.483274 3.965340 16 H 4.627448 4.340569 6.233698 5.969460 4.140517 17 H 4.508681 4.084877 5.631866 5.657379 4.252204 18 H 4.841502 4.030340 5.886398 6.039123 4.754278 19 C 5.089854 4.255442 3.661880 4.922976 5.881378 20 H 5.381953 4.788766 4.026433 5.152502 6.079069 21 H 5.942503 5.023683 4.304216 5.667831 6.805445 22 H 5.006857 4.019601 3.993218 5.137817 5.698820 6 7 8 9 10 6 H 0.000000 7 H 2.639462 0.000000 8 H 3.533451 2.681517 0.000000 9 C 2.160722 4.049759 4.577143 0.000000 10 C 3.052969 2.171295 3.402769 3.099938 0.000000 11 O 3.899174 3.284965 3.835750 3.334855 1.208525 12 O 2.830227 4.432132 5.476595 1.208886 3.261726 13 O 3.397614 2.421565 4.482914 3.593490 1.380661 14 O 3.105267 5.142922 5.038016 1.379065 4.181867 15 C 4.392948 6.414110 6.431833 2.411199 5.188346 16 H 5.017945 7.143568 6.826898 3.252770 6.043199 17 H 4.907744 6.576260 6.603481 2.776979 5.035991 18 H 4.501198 6.653845 7.039353 2.630434 5.522436 19 C 4.498367 3.874869 5.776346 4.095138 2.408101 20 H 5.208988 4.355975 5.924220 4.629192 2.610318 21 H 5.067329 4.255665 6.467832 4.930380 3.248792 22 H 4.313481 4.358737 6.100536 3.497902 2.783743 11 12 13 14 15 11 O 0.000000 12 O 3.493469 0.000000 13 O 2.269816 3.334325 0.000000 14 O 4.152309 2.262901 4.880476 0.000000 15 C 4.975754 2.682166 5.739188 1.454533 0.000000 16 H 5.800819 3.713706 6.704700 2.001782 1.094899 17 H 4.594798 2.850499 5.614574 2.081309 1.094690 18 H 5.459266 2.518954 5.824378 2.102629 1.094967 19 C 2.695715 3.461398 1.454354 5.313942 5.839015 20 H 2.459800 4.101035 2.105280 5.706353 6.176381 21 H 3.705991 4.211476 2.003906 6.213497 6.726005 22 H 2.949745 2.644924 2.070919 4.657653 4.991876 16 17 18 19 20 16 H 0.000000 17 H 1.815577 0.000000 18 H 1.816640 1.802746 0.000000 19 C 6.887405 5.518647 5.822595 0.000000 20 H 7.192292 5.687018 6.299551 1.094712 0.000000 21 H 7.790858 6.464204 6.587628 1.093987 1.816975 22 H 6.070725 4.676880 4.873048 1.098195 1.809404 21 22 21 H 0.000000 22 H 1.817705 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900453 0.7593924 0.5542730 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6499836085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.006683 -0.013845 0.004368 Rot= 0.999983 0.005811 0.000030 -0.000644 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151607773560 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.54D-04 Max=8.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.88D-04 Max=3.53D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.60D-05 Max=5.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.43D-06 Max=9.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-06 Max=1.81D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.93D-07 Max=5.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=7.07D-08 Max=8.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.31D-08 Max=1.17D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.75D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123628 0.002524622 0.000239656 2 6 -0.004260347 -0.000372914 -0.000441040 3 6 0.005625720 -0.002937680 -0.002561246 4 6 0.001145507 0.000789651 0.001983577 5 1 0.000171266 0.000303975 -0.000426932 6 1 0.000783594 0.000362923 -0.000018128 7 1 0.000855493 -0.000295797 -0.000507743 8 1 -0.000181861 -0.000256308 0.000578145 9 6 -0.001535662 0.000049184 0.000477144 10 6 -0.000456915 -0.000197960 0.000586288 11 8 -0.000214543 -0.000169250 0.000495957 12 8 -0.000053160 -0.000175663 -0.000022097 13 8 -0.000189933 -0.000108819 0.000221472 14 8 -0.001007144 0.000346283 -0.000325521 15 6 -0.000402243 0.000176947 -0.000225522 16 1 -0.000047867 0.000042096 -0.000024831 17 1 -0.000022781 0.000017634 -0.000013644 18 1 -0.000025017 0.000016248 -0.000016257 19 6 -0.000053155 -0.000086303 0.000002106 20 1 -0.000003246 -0.000016285 0.000000462 21 1 -0.000002317 -0.000011522 0.000001248 22 1 -0.000001762 -0.000001062 -0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.005625720 RMS 0.001137071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 35 Maximum DWI gradient std dev = 0.021540734 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17350 NET REACTION COORDINATE UP TO THIS POINT = 0.17350 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513098 2.060466 0.133851 2 6 0 0.505977 0.933018 -0.756305 3 6 0 -1.483883 1.322591 -0.411144 4 6 0 -0.797450 2.477382 0.099400 5 1 0 1.348115 2.393128 0.727389 6 1 0 0.299400 1.044884 -1.827219 7 1 0 -2.226973 1.442098 -1.207616 8 1 0 -1.232065 3.439954 0.295583 9 6 0 1.338424 -0.269497 -0.463805 10 6 0 -1.627465 0.067032 0.363049 11 8 0 -1.344590 -0.185639 1.510054 12 8 0 1.077961 -1.430033 -0.679216 13 8 0 -2.202171 -0.863735 -0.479605 14 8 0 2.544467 0.112063 0.088174 15 6 0 3.457608 -0.957483 0.462380 16 1 0 4.388386 -0.416369 0.661611 17 1 0 3.069504 -1.450966 1.359124 18 1 0 3.564131 -1.672038 -0.360359 19 6 0 -2.219419 -2.237837 -0.003864 20 1 0 -2.547318 -2.279384 1.039776 21 1 0 -2.931229 -2.719469 -0.680748 22 1 0 -1.204666 -2.642024 -0.117709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436513 0.000000 3 C 2.197592 2.056805 0.000000 4 C 1.375697 2.194588 1.437146 0.000000 5 H 1.077128 2.245544 3.234582 2.237167 0.000000 6 H 2.218753 1.096378 2.294011 2.639506 3.073042 7 H 3.112861 2.816356 1.095825 2.196279 4.174920 8 H 2.230411 3.226761 2.246353 1.074207 2.817734 9 C 2.543046 1.491498 3.240823 3.524841 2.916952 10 C 2.933994 2.560169 1.482032 2.562854 3.794410 11 O 3.223341 3.132471 2.446459 3.062840 3.809628 12 O 3.628186 2.432512 3.769860 4.403556 4.082657 13 O 4.037322 3.261741 2.302313 3.670361 4.966742 14 O 2.815106 2.354262 4.235835 4.094297 2.653887 15 C 4.229195 3.710971 5.511816 5.480472 3.968222 16 H 4.629374 4.347923 6.217583 5.965130 4.140151 17 H 4.512944 4.090243 5.617811 5.654393 4.259030 18 H 4.846095 4.036755 5.869653 6.037587 4.755996 19 C 5.095196 4.248326 3.658352 4.926048 5.891338 20 H 5.387127 4.782054 4.026200 5.154916 6.091334 21 H 5.947667 5.016050 4.301830 5.671763 6.814271 22 H 5.012725 4.014353 3.985253 5.140163 5.708208 6 7 8 9 10 6 H 0.000000 7 H 2.631396 0.000000 8 H 3.547961 2.690888 0.000000 9 C 2.160108 4.024285 4.576473 0.000000 10 C 3.076732 2.171913 3.396688 3.097328 0.000000 11 O 3.918454 3.288443 3.825249 3.331924 1.208090 12 O 2.837126 4.410321 5.477520 1.208755 3.262952 13 O 3.422974 2.418157 4.479259 3.590151 1.380826 14 O 3.095030 5.120030 5.037863 1.380147 4.181220 15 C 4.384748 6.392287 6.431042 2.412899 5.188205 16 H 5.004932 7.121158 6.826029 3.254290 6.042623 17 H 4.904643 6.558250 6.599675 2.777693 5.035673 18 H 4.493530 6.629674 7.040327 2.632792 5.522713 19 C 4.521652 3.871821 5.770775 4.091963 2.407791 20 H 5.232038 4.359222 5.915618 4.625948 2.609551 21 H 5.091337 4.253493 6.463657 4.927410 3.248677 22 H 4.333351 4.348915 6.096066 3.495136 2.783680 11 12 13 14 15 11 O 0.000000 12 O 3.494305 0.000000 13 O 2.270243 3.334637 0.000000 14 O 4.151522 2.262208 4.879050 0.000000 15 C 4.975386 2.681280 5.738399 1.455261 0.000000 16 H 5.800009 3.712715 6.703578 2.002027 1.094918 17 H 4.594351 2.849826 5.613940 2.081835 1.094669 18 H 5.459246 2.518190 5.823901 2.103310 1.094913 19 C 2.696069 3.461410 1.454229 5.312731 5.838264 20 H 2.459976 4.101094 2.105161 5.705334 6.175755 21 H 3.706391 4.211443 2.003929 6.212250 6.725219 22 H 2.950088 2.644730 2.070820 4.656541 4.991090 16 17 18 19 20 16 H 0.000000 17 H 1.815590 0.000000 18 H 1.816735 1.802817 0.000000 19 C 6.886486 5.518116 5.822085 0.000000 20 H 7.191511 5.686559 6.299132 1.094727 0.000000 21 H 7.789927 6.463666 6.587068 1.093991 1.816939 22 H 6.069853 4.676343 4.872492 1.098204 1.809419 21 22 21 H 0.000000 22 H 1.817700 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888396 0.7604050 0.5547946 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6960547451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000446 0.000083 -0.000201 Rot= 1.000000 -0.000008 0.000040 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152396035009 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.45D-04 Max=7.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.88D-04 Max=3.28D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.66D-05 Max=5.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.52D-06 Max=9.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.74D-06 Max=1.87D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 64 RMS=3.83D-07 Max=4.60D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=6.81D-08 Max=7.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.34D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=9.56D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252063 0.004923098 0.000423164 2 6 -0.008273787 -0.000669109 -0.000682920 3 6 0.011209202 -0.005811710 -0.004949737 4 6 0.002277257 0.001468367 0.003864775 5 1 0.000379024 0.000602502 -0.000803126 6 1 0.001468101 0.000722655 -0.000205528 7 1 0.001643619 -0.000574950 -0.001029117 8 1 -0.000395769 -0.000438838 0.001124359 9 6 -0.003046225 0.000127074 0.000950357 10 6 -0.000894141 -0.000429200 0.001149692 11 8 -0.000456353 -0.000323038 0.000980797 12 8 -0.000118673 -0.000329671 -0.000045543 13 8 -0.000399582 -0.000227883 0.000429875 14 8 -0.002015873 0.000689230 -0.000650944 15 6 -0.000806026 0.000355692 -0.000448580 16 1 -0.000095694 0.000083660 -0.000049571 17 1 -0.000045957 0.000035384 -0.000027614 18 1 -0.000050375 0.000032329 -0.000032828 19 6 -0.000111265 -0.000177285 0.000007256 20 1 -0.000006925 -0.000034161 0.000000986 21 1 -0.000004574 -0.000022524 0.000001065 22 1 -0.000003923 -0.000001621 -0.000006818 ------------------------------------------------------------------- Cartesian Forces: Max 0.011209202 RMS 0.002235861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000937 at pt 13 Maximum DWI gradient std dev = 0.013131948 at pt 23 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 0.34695 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512699 2.066757 0.134374 2 6 0 0.495513 0.932169 -0.756986 3 6 0 -1.469507 1.315130 -0.417389 4 6 0 -0.794449 2.479174 0.104313 5 1 0 1.354319 2.402387 0.715622 6 1 0 0.321008 1.056051 -1.832843 7 1 0 -2.202531 1.433455 -1.223603 8 1 0 -1.238452 3.434053 0.312575 9 6 0 1.334540 -0.269327 -0.462584 10 6 0 -1.628600 0.066456 0.364521 11 8 0 -1.345046 -0.185938 1.510980 12 8 0 1.077836 -1.430334 -0.679259 13 8 0 -2.202563 -0.863955 -0.479194 14 8 0 2.542519 0.112725 0.087546 15 6 0 3.456567 -0.957023 0.461802 16 1 0 4.386925 -0.415086 0.660853 17 1 0 3.068796 -1.450426 1.358704 18 1 0 3.563354 -1.671539 -0.360865 19 6 0 -2.219566 -2.238070 -0.003852 20 1 0 -2.547430 -2.279918 1.039800 21 1 0 -2.931303 -2.719809 -0.680741 22 1 0 -1.204727 -2.642043 -0.117817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442951 0.000000 3 C 2.190554 2.030589 0.000000 4 C 1.370995 2.190676 1.443217 0.000000 5 H 1.076486 2.251147 3.231074 2.235352 0.000000 6 H 2.219958 1.096935 2.297081 2.649924 3.061867 7 H 3.101233 2.783605 1.096041 2.199905 4.165406 8 H 2.228853 3.226456 2.253013 1.073455 2.819440 9 C 2.547365 1.494735 3.221061 3.522531 2.920037 10 C 2.939274 2.553251 1.481851 2.566072 3.804951 11 O 3.228141 3.127537 2.446896 3.063445 3.823427 12 O 3.634697 2.434453 3.754346 4.404963 4.088018 13 O 4.042052 3.253128 2.299914 3.674205 4.974735 14 O 2.817907 2.361134 4.218660 4.090931 2.654967 15 C 4.232825 3.717839 5.495622 5.477808 3.971083 16 H 4.631020 4.355279 6.201134 5.960966 4.139789 17 H 4.516989 4.095691 5.603481 5.651541 4.265812 18 H 4.850424 4.043248 5.852614 6.036163 4.757682 19 C 5.100579 4.241376 3.654973 4.929001 5.901198 20 H 5.392380 4.775504 4.026126 5.157231 6.103500 21 H 5.952879 5.008575 4.299643 5.675551 6.822996 22 H 5.018560 4.009282 3.977319 5.142425 5.717483 6 7 8 9 10 6 H 0.000000 7 H 2.623329 0.000000 8 H 3.562251 2.700312 0.000000 9 C 2.159047 3.998686 4.575608 0.000000 10 C 3.099787 2.172608 3.390520 3.094681 0.000000 11 O 3.936931 3.291756 3.814692 3.328977 1.207672 12 O 2.843529 4.388440 5.478247 1.208629 3.264147 13 O 3.447782 2.415003 4.475409 3.586776 1.380925 14 O 3.084293 5.096953 5.037619 1.381238 4.180561 15 C 4.376024 6.370272 6.430165 2.414624 5.188053 16 H 4.991437 7.098536 6.825104 3.255827 6.042039 17 H 4.900891 6.540028 6.595825 2.778439 5.035360 18 H 4.485451 6.605357 7.041160 2.635177 5.522970 19 C 4.544332 3.868873 5.765040 4.088772 2.407442 20 H 5.254398 4.362464 5.906923 4.622697 2.608777 21 H 5.114878 4.251518 6.459291 4.924416 3.248520 22 H 4.352594 4.339131 6.091413 3.492353 2.783574 11 12 13 14 15 11 O 0.000000 12 O 3.495144 0.000000 13 O 2.270646 3.334941 0.000000 14 O 4.150726 2.261486 4.877592 0.000000 15 C 4.975021 2.680374 5.737586 1.455992 0.000000 16 H 5.799200 3.711698 6.702428 2.002274 1.094935 17 H 4.593922 2.849143 5.613292 2.082367 1.094644 18 H 5.459231 2.517410 5.823401 2.103990 1.094860 19 C 2.696432 3.461426 1.454108 5.311501 5.837499 20 H 2.460181 4.101160 2.105048 5.704306 6.175120 21 H 3.706798 4.211407 2.003965 6.210977 6.724411 22 H 2.950444 2.644532 2.070716 4.655403 4.990282 16 17 18 19 20 16 H 0.000000 17 H 1.815597 0.000000 18 H 1.816824 1.802886 0.000000 19 C 6.885552 5.517582 5.821562 0.000000 20 H 7.190722 5.686101 6.298704 1.094740 0.000000 21 H 7.788972 6.463115 6.586484 1.093993 1.816900 22 H 6.068957 4.675796 4.871915 1.098216 1.809437 21 22 21 H 0.000000 22 H 1.817689 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2876778 0.7614201 0.5553197 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7454546545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000444 0.000076 -0.000191 Rot= 1.000000 -0.000008 0.000040 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153676335388 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.35D-04 Max=8.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.85D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.67D-05 Max=6.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.38D-06 Max=9.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.69D-06 Max=1.79D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 64 RMS=3.71D-07 Max=4.53D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=6.50D-08 Max=7.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=8.99D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.53D-09 Max=7.83D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183633 0.007045590 0.000537602 2 6 -0.011924497 -0.000795978 -0.000877220 3 6 0.016617595 -0.008453357 -0.007080502 4 6 0.003099846 0.002013718 0.005550550 5 1 0.000561036 0.000869700 -0.001145691 6 1 0.002082796 0.001020775 -0.000322446 7 1 0.002370603 -0.000830035 -0.001465894 8 1 -0.000592596 -0.000622873 0.001599397 9 6 -0.004478586 0.000224787 0.001375109 10 6 -0.001315608 -0.000678184 0.001625059 11 8 -0.000722985 -0.000440695 0.001411700 12 8 -0.000203513 -0.000437730 -0.000062825 13 8 -0.000605741 -0.000337377 0.000644686 14 8 -0.003003475 0.001017592 -0.000962426 15 6 -0.001211477 0.000539301 -0.000667200 16 1 -0.000142723 0.000123870 -0.000073909 17 1 -0.000068686 0.000052552 -0.000041354 18 1 -0.000076476 0.000049390 -0.000049347 19 6 -0.000177779 -0.000272413 0.000013043 20 1 -0.000011051 -0.000052978 0.000001578 21 1 -0.000006900 -0.000034411 0.000001096 22 1 -0.000006152 -0.000001244 -0.000011008 ------------------------------------------------------------------- Cartesian Forces: Max 0.016617595 RMS 0.003255354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001357 at pt 27 Maximum DWI gradient std dev = 0.007492902 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.52040 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512545 2.072933 0.134820 2 6 0 0.485103 0.931517 -0.757630 3 6 0 -1.454774 1.307672 -0.423554 4 6 0 -0.791726 2.480867 0.109170 5 1 0 1.360436 2.411529 0.703896 6 1 0 0.342359 1.066744 -1.837560 7 1 0 -2.178010 1.424826 -1.239040 8 1 0 -1.244897 3.427930 0.329189 9 6 0 1.330590 -0.269118 -0.461371 10 6 0 -1.629746 0.065830 0.365940 11 8 0 -1.345548 -0.186217 1.511900 12 8 0 1.077688 -1.430606 -0.679299 13 8 0 -2.202973 -0.864179 -0.478764 14 8 0 2.540510 0.113402 0.086905 15 6 0 3.455480 -0.956536 0.461207 16 1 0 4.385413 -0.413771 0.660068 17 1 0 3.068062 -1.449869 1.358266 18 1 0 3.562533 -1.671008 -0.361393 19 6 0 -2.219730 -2.238317 -0.003838 20 1 0 -2.547553 -2.280492 1.039823 21 1 0 -2.931380 -2.720174 -0.680736 22 1 0 -1.204795 -2.642051 -0.117938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449155 0.000000 3 C 2.183517 2.004051 0.000000 4 C 1.366818 2.186806 1.449073 0.000000 5 H 1.075832 2.256702 3.227236 2.233900 0.000000 6 H 2.220734 1.097684 2.299379 2.660009 3.050234 7 H 3.089760 2.750868 1.096272 2.203333 4.155621 8 H 2.227644 3.225857 2.259682 1.072707 2.821566 9 C 2.551439 1.498046 3.200929 3.520250 2.923116 10 C 2.944705 2.546450 1.481920 2.569166 3.815457 11 O 3.233051 3.122719 2.447369 3.063937 3.837122 12 O 3.641010 2.436578 3.738574 4.406360 4.093309 13 O 4.046869 3.244694 2.297779 3.677855 4.982653 14 O 2.820407 2.367963 4.201088 4.087686 2.656057 15 C 4.236163 3.724708 5.479054 5.475256 3.973912 16 H 4.632352 4.362578 6.184285 5.956944 4.139412 17 H 4.520799 4.101182 5.588825 5.648796 4.272539 18 H 4.854456 4.049780 5.835218 6.034821 4.759326 19 C 5.106018 4.234639 3.651761 4.931801 5.910968 20 H 5.397734 4.769154 4.026234 5.159417 6.115577 21 H 5.958156 5.001311 4.297680 5.679164 6.831638 22 H 5.024362 4.004415 3.969408 5.144559 5.726647 6 7 8 9 10 6 H 0.000000 7 H 2.615092 0.000000 8 H 3.576224 2.709699 0.000000 9 C 2.157551 3.972970 4.574525 0.000000 10 C 3.121929 2.173344 3.384254 3.091961 0.000000 11 O 3.954468 3.294863 3.804076 3.326016 1.207278 12 O 2.849392 4.366505 5.478760 1.208514 3.265279 13 O 3.471816 2.412092 4.471341 3.583359 1.380952 14 O 3.073157 5.073696 5.037271 1.382329 4.179851 15 C 4.366866 6.348066 6.429193 2.416372 5.187855 16 H 4.977585 7.075703 6.824114 3.257375 6.041413 17 H 4.896540 6.521591 6.591930 2.779220 5.035023 18 H 4.477039 6.580903 7.041836 2.637586 5.523168 19 C 4.566209 3.866016 5.759128 4.085566 2.407054 20 H 5.275880 4.365680 5.898134 4.619437 2.608009 21 H 5.137739 4.249741 6.454716 4.921401 3.248323 22 H 4.371035 4.329376 6.086558 3.489546 2.783404 11 12 13 14 15 11 O 0.000000 12 O 3.495988 0.000000 13 O 2.271025 3.335235 0.000000 14 O 4.149918 2.260725 4.876092 0.000000 15 C 4.974657 2.679439 5.736738 1.456723 0.000000 16 H 5.798388 3.710647 6.701241 2.002522 1.094950 17 H 4.593514 2.848444 5.612621 2.082904 1.094617 18 H 5.459220 2.516607 5.822869 2.104667 1.094806 19 C 2.696807 3.461446 1.453991 5.310244 5.836714 20 H 2.460419 4.101227 2.104943 5.703259 6.174469 21 H 3.707217 4.211368 2.004018 6.209670 6.723574 22 H 2.950814 2.644325 2.070599 4.654223 4.989442 16 17 18 19 20 16 H 0.000000 17 H 1.815598 0.000000 18 H 1.816909 1.802951 0.000000 19 C 6.884595 5.517039 5.821018 0.000000 20 H 7.189915 5.685637 6.298256 1.094749 0.000000 21 H 7.787985 6.462547 6.585867 1.093995 1.816857 22 H 6.068027 4.675231 4.871305 1.098231 1.809457 21 22 21 H 0.000000 22 H 1.817675 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2865714 0.7624428 0.5558517 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7992904458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000439 0.000068 -0.000180 Rot= 1.000000 -0.000007 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155397988311 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.22D-04 Max=8.52D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.80D-04 Max=3.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.58D-05 Max=6.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.10D-06 Max=8.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.63D-06 Max=1.68D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 64 RMS=3.57D-07 Max=4.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=6.12D-08 Max=7.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=8.28D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=6.16D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072850 0.008815924 0.000568162 2 6 -0.015031776 -0.000736372 -0.000999223 3 6 0.021662633 -0.010768799 -0.008886982 4 6 0.003601750 0.002383107 0.006986689 5 1 0.000715413 0.001095209 -0.001441268 6 1 0.002589108 0.001246089 -0.000367154 7 1 0.003009950 -0.001052286 -0.001811823 8 1 -0.000771238 -0.000800508 0.001989318 9 6 -0.005798771 0.000345840 0.001743753 10 6 -0.001663344 -0.000938813 0.001985627 11 8 -0.001018292 -0.000519390 0.001788077 12 8 -0.000313185 -0.000495167 -0.000072935 13 8 -0.000811972 -0.000439326 0.000859867 14 8 -0.003956170 0.001326094 -0.001253067 15 6 -0.001616333 0.000729713 -0.000879371 16 1 -0.000188487 0.000162090 -0.000097711 17 1 -0.000091089 0.000069194 -0.000055117 18 1 -0.000103524 0.000067337 -0.000065990 19 6 -0.000253704 -0.000370308 0.000021425 20 1 -0.000015681 -0.000072658 0.000002281 21 1 -0.000009416 -0.000046825 0.000001071 22 1 -0.000008723 -0.000000146 -0.000015629 ------------------------------------------------------------------- Cartesian Forces: Max 0.021662633 RMS 0.004159843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001597 at pt 28 Maximum DWI gradient std dev = 0.005229281 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 0.69386 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512642 2.078994 0.135178 2 6 0 0.474797 0.931079 -0.758219 3 6 0 -1.439655 1.300213 -0.429641 4 6 0 -0.789283 2.482430 0.113973 5 1 0 1.366475 2.420544 0.692235 6 1 0 0.363261 1.076910 -1.841376 7 1 0 -2.153440 1.416213 -1.253912 8 1 0 -1.251431 3.421566 0.345402 9 6 0 1.326559 -0.268864 -0.460163 10 6 0 -1.630875 0.065150 0.367291 11 8 0 -1.346105 -0.186474 1.512819 12 8 0 1.077508 -1.430843 -0.679335 13 8 0 -2.203406 -0.864409 -0.478309 14 8 0 2.538421 0.114098 0.086249 15 6 0 3.454334 -0.956015 0.460587 16 1 0 4.383835 -0.412414 0.659248 17 1 0 3.067293 -1.449290 1.357804 18 1 0 3.561653 -1.670434 -0.361952 19 6 0 -2.219915 -2.238582 -0.003820 20 1 0 -2.547691 -2.281112 1.039848 21 1 0 -2.931464 -2.720569 -0.680732 22 1 0 -1.204871 -2.642047 -0.118073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455094 0.000000 3 C 2.176462 1.977207 0.000000 4 C 1.363165 2.182957 1.454695 0.000000 5 H 1.075174 2.262169 3.223060 2.232825 0.000000 6 H 2.221093 1.098607 2.300732 2.669687 3.038252 7 H 3.078449 2.718216 1.096526 2.206548 4.145597 8 H 2.226802 3.224960 2.266332 1.071969 2.824140 9 C 2.555255 1.501399 3.180389 3.517959 2.926180 10 C 2.950273 2.539775 1.482244 2.572098 3.825908 11 O 3.238083 3.118048 2.447885 3.064290 3.850713 12 O 3.647116 2.438885 3.722516 4.407715 4.098522 13 O 4.051778 3.236495 2.295925 3.681287 4.990505 14 O 2.822586 2.374685 4.183073 4.084529 2.657136 15 C 4.239189 3.731522 5.462070 5.472781 3.976678 16 H 4.633346 4.369756 6.166994 5.953032 4.138986 17 H 4.524361 4.106671 5.573806 5.646124 4.279180 18 H 4.858169 4.056301 5.817423 6.033525 4.760905 19 C 5.111521 4.228160 3.648725 4.934424 5.920654 20 H 5.403202 4.763050 4.026540 5.161451 6.127568 21 H 5.963504 4.994312 4.295954 5.682578 6.840201 22 H 5.030130 3.999787 3.961516 5.146535 5.735699 6 7 8 9 10 6 H 0.000000 7 H 2.606535 0.000000 8 H 3.589797 2.718983 0.000000 9 C 2.155644 3.947140 4.573209 0.000000 10 C 3.142999 2.174108 3.377867 3.089119 0.000000 11 O 3.970982 3.297757 3.793386 3.323038 1.206914 12 O 2.854700 4.344524 5.479043 1.208411 3.266307 13 O 3.494917 2.409417 4.467028 3.579896 1.380910 14 O 3.061710 5.050257 5.036813 1.383415 4.179044 15 C 4.357356 6.325671 6.428119 2.418137 5.187565 16 H 4.963489 7.052661 6.823058 3.258930 6.040699 17 H 4.891649 6.502940 6.587987 2.780030 5.034623 18 H 4.468367 6.556315 7.042343 2.640017 5.523259 19 C 4.587144 3.863246 5.753016 4.082341 2.406631 20 H 5.296357 4.368865 5.889234 4.616165 2.607265 21 H 5.159763 4.248155 6.449906 4.918360 3.248094 22 H 4.388559 4.319651 6.081478 3.486712 2.783159 11 12 13 14 15 11 O 0.000000 12 O 3.496841 0.000000 13 O 2.271377 3.335514 0.000000 14 O 4.149096 2.259918 4.874539 0.000000 15 C 4.974295 2.678467 5.735847 1.457453 0.000000 16 H 5.797573 3.709555 6.700006 2.002772 1.094961 17 H 4.593128 2.847722 5.611922 2.083444 1.094586 18 H 5.459212 2.515772 5.822295 2.105336 1.094752 19 C 2.697200 3.461468 1.453879 5.308953 5.835903 20 H 2.460695 4.101294 2.104847 5.702185 6.173794 21 H 3.707650 4.211324 2.004089 6.208320 6.722699 22 H 2.951203 2.644104 2.070468 4.652991 4.988562 16 17 18 19 20 16 H 0.000000 17 H 1.815592 0.000000 18 H 1.816988 1.803013 0.000000 19 C 6.883608 5.516482 5.820445 0.000000 20 H 7.189085 5.685162 6.297781 1.094755 0.000000 21 H 7.786959 6.461955 6.585208 1.093994 1.816810 22 H 6.067053 4.674642 4.870653 1.098249 1.809480 21 22 21 H 0.000000 22 H 1.817656 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2855299 0.7634774 0.5563940 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8584693521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000431 0.000059 -0.000169 Rot= 1.000000 -0.000007 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157497984647 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.09D-04 Max=8.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.73D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.41D-05 Max=5.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.72D-06 Max=8.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.56D-06 Max=1.55D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.39D-07 Max=4.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=5.67D-08 Max=6.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-08 Max=8.29D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.38D-09 Max=6.11D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476343 0.010221556 0.000518908 2 6 -0.017486892 -0.000508946 -0.001039799 3 6 0.026201611 -0.012718237 -0.010342405 4 6 0.003823938 0.002557675 0.008153115 5 1 0.000840349 0.001275374 -0.001682831 6 1 0.002965792 0.001396361 -0.000350671 7 1 0.003544450 -0.001236931 -0.002064817 8 1 -0.000929345 -0.000967615 0.002289003 9 6 -0.006979544 0.000488663 0.002052912 10 6 -0.001899666 -0.001202786 0.002219879 11 8 -0.001342495 -0.000558497 0.002108763 12 8 -0.000452263 -0.000500808 -0.000075393 13 8 -0.001019069 -0.000533734 0.001069999 14 8 -0.004863129 0.001611177 -0.001517314 15 6 -0.002018526 0.000927631 -0.001083930 16 1 -0.000232575 0.000197970 -0.000120815 17 1 -0.000113215 0.000085285 -0.000068882 18 1 -0.000131606 0.000086196 -0.000082726 19 6 -0.000339266 -0.000469676 0.000033322 20 1 -0.000020851 -0.000092867 0.000003179 21 1 -0.000012271 -0.000059400 0.000000994 22 1 -0.000011771 0.000001610 -0.000020491 ------------------------------------------------------------------- Cartesian Forces: Max 0.026201611 RMS 0.004930166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001688 at pt 28 Maximum DWI gradient std dev = 0.003960512 at pt 24 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 0.86732 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512988 2.084949 0.135443 2 6 0 0.464650 0.930866 -0.758739 3 6 0 -1.424141 1.292745 -0.435650 4 6 0 -0.787106 2.483836 0.118724 5 1 0 1.372442 2.429429 0.680657 6 1 0 0.383547 1.086507 -1.844324 7 1 0 -2.128865 1.407621 -1.268209 8 1 0 -1.258080 3.414939 0.361203 9 6 0 1.322438 -0.268559 -0.458957 10 6 0 -1.631954 0.064413 0.368563 11 8 0 -1.346730 -0.186705 1.513742 12 8 0 1.077288 -1.431041 -0.679366 13 8 0 -2.203869 -0.864647 -0.477828 14 8 0 2.536238 0.114817 0.085573 15 6 0 3.453116 -0.955450 0.459937 16 1 0 4.382177 -0.411004 0.658384 17 1 0 3.066480 -1.448681 1.357311 18 1 0 3.560699 -1.669807 -0.362549 19 6 0 -2.220126 -2.238868 -0.003798 20 1 0 -2.547846 -2.281785 1.039876 21 1 0 -2.931556 -2.720995 -0.680728 22 1 0 -1.204960 -2.642030 -0.118223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460755 0.000000 3 C 2.169379 1.950096 0.000000 4 C 1.360014 2.179117 1.460083 0.000000 5 H 1.074516 2.267518 3.218551 2.232124 0.000000 6 H 2.221063 1.099681 2.301007 2.678902 3.026034 7 H 3.067311 2.685735 1.096807 2.209556 4.135374 8 H 2.226325 3.223769 2.272940 1.071244 2.827176 9 C 2.558812 1.504756 3.159416 3.515619 2.929226 10 C 2.955958 2.533238 1.482816 2.574839 3.836287 11 O 3.243250 3.113556 2.448447 3.064481 3.864206 12 O 3.653017 2.441358 3.706151 4.408988 4.103658 13 O 4.056788 3.228586 2.294361 3.684485 4.998302 14 O 2.824437 2.381234 4.164588 4.081417 2.658190 15 C 4.241894 3.738220 5.444639 5.470338 3.979362 16 H 4.633991 4.376743 6.149228 5.949187 4.138486 17 H 4.527673 4.112108 5.558399 5.643484 4.285716 18 H 4.861556 4.062756 5.799197 6.032229 4.762403 19 C 5.117098 4.221986 3.645871 4.936850 5.930263 20 H 5.408796 4.757234 4.027053 5.163320 6.139482 21 H 5.968930 4.987624 4.294470 5.685777 6.848697 22 H 5.035874 3.995428 3.953639 5.148325 5.744642 6 7 8 9 10 6 H 0.000000 7 H 2.597544 0.000000 8 H 3.602899 2.728108 0.000000 9 C 2.153361 3.921219 4.571640 0.000000 10 C 3.162876 2.174891 3.371329 3.086113 0.000000 11 O 3.986418 3.300433 3.782598 3.320045 1.206585 12 O 2.859450 4.322517 5.479074 1.208322 3.267189 13 O 3.516963 2.406975 4.462437 3.576383 1.380803 14 O 3.050044 5.026654 5.036231 1.384486 4.178091 15 C 4.347581 6.303102 6.426928 2.419912 5.187138 16 H 4.949256 7.029426 6.821925 3.260483 6.039850 17 H 4.886284 6.484090 6.583984 2.780863 5.034119 18 H 4.459509 6.531609 7.042662 2.642461 5.523195 19 C 4.607034 3.860562 5.746676 4.079099 2.406180 20 H 5.315738 4.372015 5.880201 4.612882 2.606562 21 H 5.180824 4.246754 6.444830 4.915292 3.247842 22 H 4.405084 4.309959 6.076146 3.483849 2.782826 11 12 13 14 15 11 O 0.000000 12 O 3.497707 0.000000 13 O 2.271704 3.335777 0.000000 14 O 4.148256 2.259059 4.872924 0.000000 15 C 4.973932 2.677453 5.734904 1.458178 0.000000 16 H 5.796752 3.708416 6.698715 2.003021 1.094969 17 H 4.592764 2.846972 5.611186 2.083987 1.094552 18 H 5.459205 2.514898 5.821667 2.105995 1.094698 19 C 2.697613 3.461490 1.453772 5.307619 5.835056 20 H 2.461013 4.101360 2.104763 5.701080 6.173090 21 H 3.708099 4.211272 2.004177 6.206918 6.721778 22 H 2.951614 2.643866 2.070321 4.651699 4.987634 16 17 18 19 20 16 H 0.000000 17 H 1.815580 0.000000 18 H 1.817063 1.803071 0.000000 19 C 6.882585 5.515905 5.819834 0.000000 20 H 7.188226 5.684671 6.297272 1.094759 0.000000 21 H 7.785884 6.461333 6.584498 1.093991 1.816760 22 H 6.066028 4.674021 4.869950 1.098270 1.809507 21 22 21 H 0.000000 22 H 1.817631 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2845614 0.7645278 0.5569496 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9237336667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000421 0.000050 -0.000159 Rot= 1.000000 -0.000007 0.000037 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159907993126 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.96D-04 Max=8.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.64D-04 Max=2.74D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.20D-05 Max=5.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.31D-06 Max=7.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.48D-06 Max=1.39D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.19D-07 Max=3.78D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=5.17D-08 Max=5.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.63D-09 Max=8.20D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000975019 0.011287708 0.000404851 2 6 -0.019241801 -0.000151176 -0.001004242 3 6 0.030132563 -0.014298550 -0.011444867 4 6 0.003831603 0.002537959 0.009051874 5 1 0.000936190 0.001411759 -0.001868892 6 1 0.003208837 0.001476610 -0.000289579 7 1 0.003965623 -0.001382538 -0.002229424 8 1 -0.001065745 -0.001121789 0.002501353 9 6 -0.008001965 0.000647189 0.002303720 10 6 -0.002003324 -0.001461670 0.002329044 11 8 -0.001693201 -0.000559712 0.002373949 12 8 -0.000623814 -0.000457159 -0.000070497 13 8 -0.001226769 -0.000620395 0.001269714 14 8 -0.005715588 0.001871377 -0.001750852 15 6 -0.002415812 0.001132670 -0.001280032 16 1 -0.000274661 0.000231322 -0.000143081 17 1 -0.000135095 0.000100807 -0.000082581 18 1 -0.000160655 0.000105875 -0.000099493 19 6 -0.000433792 -0.000569208 0.000049198 20 1 -0.000026586 -0.000113156 0.000004343 21 1 -0.000015610 -0.000071729 0.000000869 22 1 -0.000015417 0.000003806 -0.000025376 ------------------------------------------------------------------- Cartesian Forces: Max 0.030132563 RMS 0.005558862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001685 at pt 19 Maximum DWI gradient std dev = 0.003136874 at pt 24 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 1.04078 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513574 2.090815 0.135614 2 6 0 0.454720 0.930879 -0.759182 3 6 0 -1.408234 1.285258 -0.441579 4 6 0 -0.785173 2.485059 0.123428 5 1 0 1.378343 2.438195 0.669173 6 1 0 0.403083 1.095512 -1.846459 7 1 0 -2.104335 1.399055 -1.281919 8 1 0 -1.264864 3.408019 0.376589 9 6 0 1.318222 -0.268201 -0.457750 10 6 0 -1.632953 0.063616 0.369743 11 8 0 -1.347435 -0.186910 1.514669 12 8 0 1.077016 -1.431197 -0.679390 13 8 0 -2.204368 -0.864894 -0.477318 14 8 0 2.533945 0.115564 0.084878 15 6 0 3.451811 -0.954832 0.459250 16 1 0 4.380426 -0.409533 0.657470 17 1 0 3.065610 -1.448038 1.356781 18 1 0 3.559655 -1.669118 -0.363191 19 6 0 -2.220367 -2.239177 -0.003768 20 1 0 -2.548024 -2.282517 1.039909 21 1 0 -2.931662 -2.721455 -0.680725 22 1 0 -1.205064 -2.642002 -0.118388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466143 0.000000 3 C 2.162272 1.922772 0.000000 4 C 1.357322 2.175273 1.465252 0.000000 5 H 1.073864 2.272725 3.213728 2.231779 0.000000 6 H 2.220686 1.100882 2.300122 2.687611 3.013691 7 H 3.056367 2.653527 1.097122 2.212373 4.124999 8 H 2.226194 3.222292 2.279489 1.070536 2.830673 9 C 2.562126 1.508074 3.138002 3.513187 2.932260 10 C 2.961745 2.526855 1.483628 2.577361 3.846581 11 O 3.248566 3.109278 2.449058 3.064492 3.877616 12 O 3.658725 2.443977 3.689465 4.410140 4.108725 13 O 4.061910 3.221024 2.293090 3.687438 5.006062 14 O 2.825967 2.387541 4.145614 4.078301 2.659216 15 C 4.244283 3.744734 5.426742 5.467875 3.981955 16 H 4.634287 4.383466 6.130971 5.945358 4.137897 17 H 4.530741 4.117437 5.542589 5.640828 4.292142 18 H 4.864619 4.069081 5.780520 6.030881 4.763814 19 C 5.122762 4.216159 3.643196 4.939065 5.939813 20 H 5.414533 4.751748 4.027771 5.165013 6.151335 21 H 5.974446 4.981293 4.293224 5.688749 6.857140 22 H 5.041606 3.991362 3.945770 5.149907 5.753490 6 7 8 9 10 6 H 0.000000 7 H 2.588047 0.000000 8 H 3.615478 2.737023 0.000000 9 C 2.150745 3.895240 4.569797 0.000000 10 C 3.181478 2.175682 3.364605 3.082901 0.000000 11 O 4.000762 3.302892 3.771678 3.317043 1.206291 12 O 2.863650 4.300507 5.478823 1.208249 3.267886 13 O 3.537872 2.404757 4.457534 3.572823 1.380637 14 O 3.038245 5.002912 5.035504 1.385534 4.176947 15 C 4.337620 6.280383 6.425599 2.421684 5.186527 16 H 4.934985 7.006022 6.820696 3.262022 6.038823 17 H 4.880517 6.465061 6.579899 2.781709 5.033471 18 H 4.450529 6.506807 7.042768 2.644907 5.522928 19 C 4.625813 3.857961 5.740076 4.075839 2.405706 20 H 5.333969 4.375125 5.871004 4.609589 2.605919 21 H 5.200836 4.245528 6.439455 4.912198 3.247576 22 H 4.420563 4.300307 6.070529 3.480958 2.782396 11 12 13 14 15 11 O 0.000000 12 O 3.498587 0.000000 13 O 2.272006 3.336017 0.000000 14 O 4.147397 2.258145 4.871239 0.000000 15 C 4.973567 2.676392 5.733900 1.458896 0.000000 16 H 5.795925 3.707224 6.697358 2.003267 1.094974 17 H 4.592422 2.846188 5.610405 2.084527 1.094516 18 H 5.459197 2.513978 5.820976 2.106642 1.094644 19 C 2.698048 3.461508 1.453671 5.306237 5.834169 20 H 2.461378 4.101420 2.104692 5.699937 6.172352 21 H 3.708565 4.211208 2.004283 6.205457 6.720806 22 H 2.952054 2.643607 2.070157 4.650341 4.986651 16 17 18 19 20 16 H 0.000000 17 H 1.815563 0.000000 18 H 1.817132 1.803126 0.000000 19 C 6.881519 5.515302 5.819176 0.000000 20 H 7.187333 5.684158 6.296721 1.094759 0.000000 21 H 7.784754 6.460674 6.583726 1.093986 1.816708 22 H 6.064946 4.673364 4.869187 1.098293 1.809536 21 22 21 H 0.000000 22 H 1.817603 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2836722 0.7655970 0.5575210 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9956606144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000407 0.000041 -0.000149 Rot= 1.000000 -0.000007 0.000036 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.162559215137 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.84D-04 Max=8.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.56D-04 Max=2.29D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.98D-05 Max=5.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.88D-06 Max=6.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.40D-06 Max=1.23D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 62 RMS=2.96D-07 Max=3.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.63D-08 Max=5.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.54D-09 Max=7.97D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001519269 0.012058248 0.000244862 2 6 -0.020289448 0.000292205 -0.000907285 3 6 0.033384886 -0.015526832 -0.012207480 4 6 0.003694105 0.002337613 0.009698796 5 1 0.001004587 0.001509016 -0.002001780 6 1 0.003326775 0.001496245 -0.000201438 7 1 0.004271851 -0.001489970 -0.002314726 8 1 -0.001180009 -0.001261972 0.002634223 9 6 -0.008854026 0.000812918 0.002499793 10 6 -0.001966431 -0.001708841 0.002323079 11 8 -0.002066077 -0.000526278 0.002585177 12 8 -0.000829564 -0.000369524 -0.000058923 13 8 -0.001433943 -0.000699277 0.001454068 14 8 -0.006506278 0.002106699 -0.001950278 15 6 -0.002805690 0.001343647 -0.001466970 16 1 -0.000314482 0.000262043 -0.000164383 17 1 -0.000156721 0.000115740 -0.000096118 18 1 -0.000190499 0.000126211 -0.000116204 19 6 -0.000536080 -0.000667595 0.000069179 20 1 -0.000032897 -0.000133020 0.000005777 21 1 -0.000019568 -0.000083417 0.000000696 22 1 -0.000019761 0.000006140 -0.000030065 ------------------------------------------------------------------- Cartesian Forces: Max 0.033384886 RMS 0.006045588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001632 at pt 19 Maximum DWI gradient std dev = 0.002588312 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 1.21424 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514389 2.096616 0.135689 2 6 0 0.445071 0.931114 -0.759545 3 6 0 -1.391949 1.277737 -0.447425 4 6 0 -0.783455 2.486075 0.128090 5 1 0 1.384182 2.446864 0.657788 6 1 0 0.421775 1.103916 -1.847855 7 1 0 -2.079906 1.390518 -1.295042 8 1 0 -1.271802 3.400771 0.391567 9 6 0 1.313908 -0.267786 -0.456538 10 6 0 -1.633841 0.062755 0.370823 11 8 0 -1.348230 -0.187085 1.515605 12 8 0 1.076683 -1.431306 -0.679408 13 8 0 -2.204908 -0.865153 -0.476778 14 8 0 2.531527 0.116343 0.084163 15 6 0 3.450406 -0.954152 0.458520 16 1 0 4.378567 -0.407988 0.656495 17 1 0 3.064675 -1.447352 1.356209 18 1 0 3.558508 -1.668357 -0.363887 19 6 0 -2.220643 -2.239512 -0.003730 20 1 0 -2.548227 -2.283312 1.039948 21 1 0 -2.931785 -2.721950 -0.680724 22 1 0 -1.205188 -2.641962 -0.118567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471273 0.000000 3 C 2.155159 1.895312 0.000000 4 C 1.355040 2.171422 1.470225 0.000000 5 H 1.073220 2.277775 3.208622 2.231763 0.000000 6 H 2.220018 1.102189 2.298045 2.695793 3.001331 7 H 3.045642 2.621701 1.097478 2.215025 4.114525 8 H 2.226381 3.220546 2.285961 1.069847 2.834618 9 C 2.565221 1.511308 3.116148 3.510622 2.935300 10 C 2.967620 2.520646 1.484662 2.579642 3.856784 11 O 3.254045 3.105255 2.449715 3.064303 3.890965 12 O 3.664259 2.446709 3.672447 4.411126 4.113740 13 O 4.067157 3.213865 2.292104 3.690138 5.013808 14 O 2.827186 2.393532 4.126146 4.075127 2.660221 15 C 4.246363 3.750993 5.408369 5.465338 3.984458 16 H 4.634237 4.389847 6.112214 5.941488 4.137213 17 H 4.533579 4.122601 5.526364 5.638104 4.298461 18 H 4.867367 4.075204 5.761377 6.029426 4.765140 19 C 5.128533 4.210720 3.640692 4.941059 5.949328 20 H 5.420431 4.746635 4.028688 5.166523 6.163153 21 H 5.980069 4.975364 4.292204 5.691487 6.865553 22 H 5.047347 3.987616 3.937902 5.151258 5.762267 6 7 8 9 10 6 H 0.000000 7 H 2.578012 0.000000 8 H 3.627500 2.745687 0.000000 9 C 2.147843 3.869242 4.567656 0.000000 10 C 3.198766 2.176473 3.357655 3.079449 0.000000 11 O 4.014033 3.305135 3.760586 3.314036 1.206035 12 O 2.867320 4.278522 5.478260 1.208191 3.268355 13 O 3.557604 2.402755 4.452282 3.569219 1.380420 14 O 3.026392 4.979060 5.034608 1.386546 4.175564 15 C 4.327541 6.257540 6.424102 2.423438 5.185687 16 H 4.920755 6.982478 6.819348 3.263532 6.037570 17 H 4.874414 6.445878 6.575702 2.782555 5.032639 18 H 4.441481 6.481935 7.042632 2.647341 5.522412 19 C 4.643456 3.855440 5.733180 4.072566 2.405216 20 H 5.351040 4.378188 5.861608 4.606289 2.605352 21 H 5.219751 4.244464 6.433743 4.909082 3.247305 22 H 4.434980 4.290702 6.064594 3.478042 2.781860 11 12 13 14 15 11 O 0.000000 12 O 3.499482 0.000000 13 O 2.272282 3.336230 0.000000 14 O 4.146518 2.257173 4.869477 0.000000 15 C 4.973201 2.675279 5.732825 1.459603 0.000000 16 H 5.795090 3.705976 6.695929 2.003508 1.094976 17 H 4.592103 2.845366 5.609572 2.085064 1.094477 18 H 5.459188 2.513007 5.820210 2.107271 1.094590 19 C 2.698508 3.461517 1.453577 5.304800 5.833235 20 H 2.461790 4.101472 2.104637 5.698752 6.171574 21 H 3.709050 4.211126 2.004405 6.203929 6.719773 22 H 2.952525 2.643325 2.069978 4.648913 4.985608 16 17 18 19 20 16 H 0.000000 17 H 1.815541 0.000000 18 H 1.817198 1.803176 0.000000 19 C 6.880404 5.514666 5.818464 0.000000 20 H 7.186401 5.683618 6.296121 1.094757 0.000000 21 H 7.783561 6.459971 6.582883 1.093979 1.816654 22 H 6.063801 4.672664 4.868356 1.098319 1.809570 21 22 21 H 0.000000 22 H 1.817569 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828677 0.7666874 0.5581104 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0746751148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000391 0.000031 -0.000140 Rot= 1.000000 -0.000007 0.000034 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165385108109 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.73D-04 Max=7.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.47D-04 Max=1.78D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.76D-05 Max=5.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.46D-06 Max=6.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.31D-06 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=2.73D-07 Max=2.94D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.11D-08 Max=4.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.43D-09 Max=7.53D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002068799 0.012580971 0.000056695 2 6 -0.020646070 0.000777546 -0.000768497 3 6 0.035909198 -0.016427159 -0.012650651 4 6 0.003472301 0.001977338 0.010116368 5 1 0.001047847 0.001573344 -0.002085877 6 1 0.003335835 0.001466625 -0.000102133 7 1 0.004466504 -0.001561657 -0.002331543 8 1 -0.001272082 -0.001387839 0.002697775 9 6 -0.009528482 0.000976339 0.002645592 10 6 -0.001791213 -0.001940105 0.002216479 11 8 -0.002455380 -0.000462285 0.002745153 12 8 -0.001070138 -0.000245002 -0.000041392 13 8 -0.001638713 -0.000770650 0.001618855 14 8 -0.007228704 0.002317889 -0.002112756 15 6 -0.003185411 0.001558895 -0.001644005 16 1 -0.000351775 0.000290041 -0.000184586 17 1 -0.000178030 0.000130048 -0.000109390 18 1 -0.000220895 0.000147007 -0.000132757 19 6 -0.000644660 -0.000763541 0.000093046 20 1 -0.000039794 -0.000151947 0.000007493 21 1 -0.000024252 -0.000094122 0.000000487 22 1 -0.000024884 0.000008263 -0.000034356 ------------------------------------------------------------------- Cartesian Forces: Max 0.035909198 RMS 0.006393495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001560 at pt 29 Maximum DWI gradient std dev = 0.002206630 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 1.38770 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515422 2.102382 0.135672 2 6 0 0.435776 0.931566 -0.759830 3 6 0 -1.375309 1.270166 -0.453182 4 6 0 -0.781918 2.486857 0.132714 5 1 0 1.389963 2.455474 0.646499 6 1 0 0.439567 1.111724 -1.848598 7 1 0 -2.055631 1.382007 -1.307580 8 1 0 -1.278911 3.393152 0.406154 9 6 0 1.309493 -0.267315 -0.455317 10 6 0 -1.634587 0.061827 0.371794 11 8 0 -1.349128 -0.187227 1.516552 12 8 0 1.076275 -1.431364 -0.679419 13 8 0 -2.205497 -0.865425 -0.476206 14 8 0 2.528969 0.117160 0.083425 15 6 0 3.448886 -0.953400 0.457740 16 1 0 4.376586 -0.406359 0.655453 17 1 0 3.063662 -1.446617 1.355588 18 1 0 3.557240 -1.667512 -0.364644 19 6 0 -2.220959 -2.239878 -0.003682 20 1 0 -2.548461 -2.284175 1.039995 21 1 0 -2.931931 -2.722480 -0.680723 22 1 0 -1.205337 -2.641914 -0.118762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476170 0.000000 3 C 2.148068 1.867809 0.000000 4 C 1.353115 2.167566 1.475034 0.000000 5 H 1.072586 2.282658 3.203277 2.232045 0.000000 6 H 2.219119 1.103580 2.294791 2.703445 2.989051 7 H 3.035165 2.590374 1.097880 2.217540 4.104006 8 H 2.226853 3.218551 2.292339 1.069178 2.838995 9 C 2.568128 1.514406 3.093867 3.507883 2.938376 10 C 2.973576 2.514641 1.485899 2.581661 3.866899 11 O 3.259706 3.101531 2.450415 3.063896 3.904290 12 O 3.669644 2.449519 3.655094 4.411904 4.118733 13 O 4.072551 3.207170 2.291395 3.692581 5.021570 14 O 2.828110 2.399123 4.106185 4.071838 2.661221 15 C 4.248146 3.756914 5.389516 5.462665 3.986880 16 H 4.633847 4.395799 6.092955 5.937517 4.136434 17 H 4.536200 4.127533 5.509721 5.635257 4.304694 18 H 4.869813 4.081043 5.741762 6.027805 4.766394 19 C 5.134435 4.205717 3.638349 4.942820 5.958844 20 H 5.426515 4.741944 4.029790 5.167841 6.174973 21 H 5.985819 4.969885 4.291395 5.693982 6.873972 22 H 5.053127 3.984216 3.930026 5.152361 5.771011 6 7 8 9 10 6 H 0.000000 7 H 2.567443 0.000000 8 H 3.638954 2.754066 0.000000 9 C 2.144704 3.843263 4.565192 0.000000 10 C 3.214738 2.177258 3.350435 3.075720 0.000000 11 O 4.026281 3.307168 3.749270 3.311034 1.205813 12 O 2.870483 4.256581 5.477346 1.208148 3.268553 13 O 3.576163 2.400957 4.446639 3.565575 1.380158 14 O 3.014544 4.955127 5.033510 1.387511 4.173897 15 C 4.317399 6.234596 6.422401 2.425157 5.184570 16 H 4.906625 6.958819 6.817849 3.264996 6.036046 17 H 4.868038 6.426565 6.571356 2.783386 5.031579 18 H 4.432399 6.457013 7.042215 2.649743 5.521595 19 C 4.659973 3.852991 5.725945 4.069284 2.404716 20 H 5.366974 4.381197 5.851970 4.602987 2.604877 21 H 5.237561 4.243544 6.427653 4.905947 3.247038 22 H 4.448353 4.281149 6.058298 3.475106 2.781208 11 12 13 14 15 11 O 0.000000 12 O 3.500392 0.000000 13 O 2.272532 3.336407 0.000000 14 O 4.145617 2.256142 4.867630 0.000000 15 C 4.972830 2.674109 5.731669 1.460294 0.000000 16 H 5.794248 3.704668 6.694416 2.003740 1.094976 17 H 4.591807 2.844502 5.608679 2.085592 1.094436 18 H 5.459175 2.511978 5.819358 2.107881 1.094538 19 C 2.698995 3.461513 1.453492 5.303304 5.832244 20 H 2.462255 4.101510 2.104600 5.697520 6.170749 21 H 3.709554 4.211021 2.004541 6.202331 6.718672 22 H 2.953036 2.643014 2.069783 4.647409 4.984498 16 17 18 19 20 16 H 0.000000 17 H 1.815515 0.000000 18 H 1.817260 1.803223 0.000000 19 C 6.879233 5.513991 5.817687 0.000000 20 H 7.185426 5.683047 6.295464 1.094751 0.000000 21 H 7.782300 6.459220 6.581960 1.093970 1.816599 22 H 6.062588 4.671915 4.867449 1.098347 1.809607 21 22 21 H 0.000000 22 H 1.817531 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2821525 0.7678008 0.5587197 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1610739120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000374 0.000022 -0.000132 Rot= 1.000000 -0.000006 0.000033 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168322544423 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=7.37D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.38D-04 Max=1.56D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.53D-05 Max=4.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.05D-06 Max=6.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=8.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-07 Max=2.53D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.67D-08 Max=3.78D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.50D-09 Max=6.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002594475 0.012898920 -0.000145669 2 6 -0.020338829 0.001267082 -0.000608980 3 6 0.037669697 -0.017022360 -0.012796555 4 6 0.003213385 0.001480435 0.010328898 5 1 0.001068435 0.001611301 -0.002126379 6 1 0.003256038 0.001399369 -0.000004568 7 1 0.004555862 -0.001600767 -0.002291215 8 1 -0.001342006 -0.001499306 0.002702691 9 6 -0.010020910 0.001128345 0.002745213 10 6 -0.001486896 -0.002153723 0.002025836 11 8 -0.002854424 -0.000372174 0.002857220 12 8 -0.001345371 -0.000092027 -0.000018464 13 8 -0.001838622 -0.000835235 0.001760647 14 8 -0.007876423 0.002505813 -0.002235640 15 6 -0.003551814 0.001776460 -0.001810215 16 1 -0.000386245 0.000315182 -0.000203537 17 1 -0.000198903 0.000143668 -0.000122284 18 1 -0.000251561 0.000168051 -0.000149033 19 6 -0.000757997 -0.000855837 0.000120383 20 1 -0.000047287 -0.000169453 0.000009462 21 1 -0.000029751 -0.000103560 0.000000264 22 1 -0.000030853 0.000009814 -0.000038074 ------------------------------------------------------------------- Cartesian Forces: Max 0.037669697 RMS 0.006607020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001490 at pt 29 Maximum DWI gradient std dev = 0.001915933 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 1.56116 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516665 2.108147 0.135564 2 6 0 0.426918 0.932225 -0.760040 3 6 0 -1.358350 1.262529 -0.458842 4 6 0 -0.780530 2.487379 0.137310 5 1 0 1.395693 2.464076 0.635292 6 1 0 0.456444 1.118956 -1.848783 7 1 0 -2.031558 1.373517 -1.319543 8 1 0 -1.286206 3.385111 0.420379 9 6 0 1.304977 -0.266789 -0.454083 10 6 0 -1.635159 0.060824 0.372646 11 8 0 -1.350145 -0.187332 1.517512 12 8 0 1.075777 -1.431366 -0.679420 13 8 0 -2.206140 -0.865713 -0.475600 14 8 0 2.526253 0.118022 0.082667 15 6 0 3.447233 -0.952564 0.456903 16 1 0 4.374465 -0.404634 0.654332 17 1 0 3.062557 -1.445825 1.354911 18 1 0 3.555832 -1.666570 -0.365474 19 6 0 -2.221320 -2.240277 -0.003622 20 1 0 -2.548732 -2.285111 1.040052 21 1 0 -2.932105 -2.723047 -0.680723 22 1 0 -1.205517 -2.641861 -0.118971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480862 0.000000 3 C 2.141044 1.840381 0.000000 4 C 1.351493 2.163717 1.479706 0.000000 5 H 1.071963 2.287366 3.197748 2.232593 0.000000 6 H 2.218052 1.105035 2.290420 2.710581 2.976939 7 H 3.024972 2.559665 1.098331 2.219950 4.093500 8 H 2.227577 3.216338 2.298605 1.068531 2.843778 9 C 2.570882 1.517311 3.071180 3.504929 2.941528 10 C 2.979612 2.508880 1.487311 2.583398 3.876941 11 O 3.265576 3.098162 2.451152 3.063250 3.917640 12 O 3.674909 2.452362 3.637403 4.412424 4.123746 13 O 4.078116 3.201013 2.290948 3.694760 5.029391 14 O 2.828752 2.404223 4.085740 4.068372 2.662241 15 C 4.249640 3.762404 5.370182 5.459792 3.989244 16 H 4.633120 4.401223 6.073200 5.933382 4.135570 17 H 4.538622 4.132158 5.492659 5.632225 4.310871 18 H 4.871967 4.086505 5.721671 6.025953 4.767595 19 C 5.140498 4.201202 3.636151 4.944337 5.968411 20 H 5.432814 4.737729 4.031060 5.168960 6.186848 21 H 5.991725 4.964911 4.290776 5.696226 6.882440 22 H 5.058980 3.981194 3.922134 5.153193 5.779775 6 7 8 9 10 6 H 0.000000 7 H 2.556374 0.000000 8 H 3.649847 2.762135 0.000000 9 C 2.141375 3.817340 4.562377 0.000000 10 C 3.229427 2.178027 3.342893 3.071679 0.000000 11 O 4.037586 3.308996 3.737665 3.308047 1.205625 12 O 2.873174 4.234696 5.476036 1.208119 3.268432 13 O 3.593591 2.399347 4.440559 3.561899 1.379859 14 O 3.002745 4.931135 5.032172 1.388414 4.171895 15 C 4.307227 6.211566 6.420452 2.426817 5.183123 16 H 4.892627 6.935065 6.816164 3.266395 6.034201 17 H 4.861438 6.407136 6.566812 2.784183 5.030246 18 H 4.423298 6.432052 7.041475 2.652091 5.520425 19 C 4.675413 3.850605 5.718322 4.065999 2.404210 20 H 5.381833 4.384143 5.842036 4.599689 2.604507 21 H 5.254295 4.242748 6.421137 4.902799 3.246782 22 H 4.460730 4.271648 6.051595 3.472154 2.780429 11 12 13 14 15 11 O 0.000000 12 O 3.501318 0.000000 13 O 2.272758 3.336538 0.000000 14 O 4.144693 2.255053 4.865691 0.000000 15 C 4.972454 2.672879 5.730422 1.460963 0.000000 16 H 5.793397 3.703298 6.692810 2.003960 1.094973 17 H 4.591534 2.843591 5.607716 2.086107 1.094394 18 H 5.459156 2.510887 5.818404 2.108467 1.094487 19 C 2.699514 3.461487 1.453417 5.301742 5.831190 20 H 2.462774 4.101528 2.104581 5.696236 6.169873 21 H 3.710079 4.210886 2.004692 6.200654 6.717496 22 H 2.953592 2.642670 2.069574 4.645829 4.983316 16 17 18 19 20 16 H 0.000000 17 H 1.815486 0.000000 18 H 1.817318 1.803267 0.000000 19 C 6.877999 5.513269 5.816835 0.000000 20 H 7.184402 5.682439 6.294743 1.094743 0.000000 21 H 7.780962 6.458412 6.580946 1.093960 1.816543 22 H 6.061302 4.671113 4.866457 1.098377 1.809649 21 22 21 H 0.000000 22 H 1.817488 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2815304 0.7689387 0.5593506 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2550454085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000355 0.000013 -0.000125 Rot= 1.000000 -0.000006 0.000031 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171312076635 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=7.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.29D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.31D-05 Max=4.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.66D-06 Max=5.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.15D-06 Max=7.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.31D-07 Max=2.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.37D-08 Max=3.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.90D-09 Max=5.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003077178 0.013046465 -0.000352956 2 6 -0.019399537 0.001731191 -0.000449388 3 6 0.038639767 -0.017330080 -0.012666677 4 6 0.002950374 0.000870251 0.010359848 5 1 0.001068651 0.001629112 -0.002128498 6 1 0.003108397 0.001305367 0.000081711 7 1 0.004547829 -0.001610684 -0.002204538 8 1 -0.001389695 -0.001596195 0.002659111 9 6 -0.010328115 0.001260467 0.002801718 10 6 -0.001067647 -0.002349928 0.001768083 11 8 -0.003255785 -0.000260537 0.002925153 12 8 -0.001654476 0.000080347 0.000009631 13 8 -0.002030682 -0.000894277 0.001876758 14 8 -0.008442367 0.002671040 -0.002316203 15 6 -0.003901168 0.001994164 -0.001964388 16 1 -0.000417534 0.000337255 -0.000221049 17 1 -0.000219162 0.000156500 -0.000134667 18 1 -0.000282181 0.000189118 -0.000164894 19 6 -0.000874615 -0.000943402 0.000150601 20 1 -0.000055375 -0.000185080 0.000011641 21 1 -0.000036135 -0.000111519 0.000000070 22 1 -0.000037723 0.000010425 -0.000041065 ------------------------------------------------------------------- Cartesian Forces: Max 0.038639767 RMS 0.006690980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001430 at pt 29 Maximum DWI gradient std dev = 0.001701338 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 1.73462 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518116 2.113948 0.135361 2 6 0 0.418598 0.933085 -0.760185 3 6 0 -1.341115 1.254809 -0.464395 4 6 0 -0.779258 2.487609 0.141888 5 1 0 1.401378 2.472740 0.624150 6 1 0 0.472428 1.125642 -1.848506 7 1 0 -2.007728 1.365033 -1.330947 8 1 0 -1.293703 3.376585 0.434284 9 6 0 1.300361 -0.266208 -0.452832 10 6 0 -1.635524 0.059736 0.373373 11 8 0 -1.351295 -0.187398 1.518490 12 8 0 1.075170 -1.431309 -0.679412 13 8 0 -2.206847 -0.866020 -0.474960 14 8 0 2.523360 0.118936 0.081889 15 6 0 3.445427 -0.951631 0.455999 16 1 0 4.372185 -0.402799 0.653121 17 1 0 3.061347 -1.444966 1.354169 18 1 0 3.554261 -1.665516 -0.366387 19 6 0 -2.221735 -2.240714 -0.003548 20 1 0 -2.549048 -2.286125 1.040121 21 1 0 -2.932316 -2.723653 -0.680724 22 1 0 -1.205737 -2.641808 -0.119194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485378 0.000000 3 C 2.134143 1.813170 0.000000 4 C 1.350127 2.159894 1.484270 0.000000 5 H 1.071353 2.291895 3.192108 2.233376 0.000000 6 H 2.216883 1.106534 2.285035 2.717231 2.965072 7 H 3.015099 2.529705 1.098834 2.222287 4.083066 8 H 2.228519 3.213943 2.304735 1.067908 2.848939 9 C 2.573524 1.519959 3.048118 3.501716 2.944814 10 C 2.985733 2.503419 1.488870 2.584830 3.886934 11 O 3.271688 3.095216 2.451917 3.062340 3.931080 12 O 3.680084 2.455192 3.619378 4.412636 4.128836 13 O 4.083886 3.195480 2.290747 3.696667 5.037326 14 O 2.829123 2.408724 4.064824 4.064664 2.663322 15 C 4.250852 3.767354 5.350373 5.456648 3.991583 16 H 4.632055 4.406004 6.052958 5.929011 4.134641 17 H 4.540858 4.136392 5.475183 5.628944 4.317041 18 H 4.873836 4.091477 5.701106 6.023800 4.768776 19 C 5.146762 4.197243 3.634082 4.945597 5.978093 20 H 5.439368 4.734061 4.032479 5.169866 6.198846 21 H 5.997821 4.960510 4.290324 5.698211 6.891016 22 H 5.064947 3.978591 3.914220 5.153734 5.788628 6 7 8 9 10 6 H 0.000000 7 H 2.544868 0.000000 8 H 3.660205 2.769876 0.000000 9 C 2.137902 3.791503 4.559177 0.000000 10 C 3.242895 2.178771 3.334973 3.067291 0.000000 11 O 4.048049 3.310625 3.725694 3.305088 1.205468 12 O 2.875426 4.212872 5.474279 1.208102 3.267940 13 O 3.609967 2.397908 4.433989 3.558198 1.379530 14 O 2.991020 4.907099 5.030550 1.389240 4.169506 15 C 4.297038 6.188458 6.418200 2.428392 5.181289 16 H 4.878767 6.911226 6.814244 3.267704 6.031978 17 H 4.854653 6.387603 6.562013 2.784922 5.028587 18 H 4.414174 6.407053 7.040356 2.654354 5.518841 19 C 4.689854 3.848272 5.710253 4.062719 2.403701 20 H 5.395705 4.387020 5.831742 4.596403 2.604254 21 H 5.270015 4.242052 6.414141 4.899645 3.246543 22 H 4.472185 4.262196 6.044430 3.469195 2.779510 11 12 13 14 15 11 O 0.000000 12 O 3.502259 0.000000 13 O 2.272959 3.336613 0.000000 14 O 4.143744 2.253906 4.863649 0.000000 15 C 4.972071 2.671585 5.729068 1.461602 0.000000 16 H 5.792537 3.701862 6.691099 2.004162 1.094968 17 H 4.591284 2.842628 5.606671 2.086604 1.094352 18 H 5.459127 2.509727 5.817331 2.109022 1.094437 19 C 2.700068 3.461431 1.453353 5.300110 5.830064 20 H 2.463352 4.101519 2.104583 5.694896 6.168938 21 H 3.710628 4.210712 2.004855 6.198894 6.716234 22 H 2.954204 2.642288 2.069351 4.644169 4.982055 16 17 18 19 20 16 H 0.000000 17 H 1.815455 0.000000 18 H 1.817375 1.803307 0.000000 19 C 6.876694 5.512491 5.815894 0.000000 20 H 7.183324 5.681787 6.293949 1.094733 0.000000 21 H 7.779539 6.457540 6.579828 1.093949 1.816489 22 H 6.059938 4.670250 4.865370 1.098409 1.809698 21 22 21 H 0.000000 22 H 1.817440 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2810057 0.7701024 0.5600048 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3566853174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000334 0.000005 -0.000120 Rot= 1.000000 -0.000006 0.000029 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174297884870 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=6.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.22D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.10D-05 Max=4.30D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.29D-06 Max=5.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=6.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.13D-07 Max=1.84D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.10D-08 Max=2.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.30D-09 Max=4.72D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003505281 0.013048368 -0.000560362 2 6 -0.017863899 0.002149094 -0.000308780 3 6 0.038801236 -0.017361823 -0.012281338 4 6 0.002704188 0.000169077 0.010230591 5 1 0.001050450 0.001632312 -0.002097068 6 1 0.002913180 0.001194367 0.000150325 7 1 0.004451088 -0.001594663 -0.002081266 8 1 -0.001414808 -0.001678017 0.002576185 9 6 -0.010447019 0.001365182 0.002816774 10 6 -0.000551313 -0.002530356 0.001459822 11 8 -0.003651365 -0.000132066 0.002952873 12 8 -0.001996151 0.000262660 0.000043074 13 8 -0.002211419 -0.000949606 0.001965132 14 8 -0.008918210 0.002813505 -0.002351378 15 6 -0.004228925 0.002209530 -0.002104843 16 1 -0.000445181 0.000355945 -0.000236885 17 1 -0.000238544 0.000168401 -0.000146408 18 1 -0.000312399 0.000209969 -0.000180176 19 6 -0.000993115 -0.001025340 0.000182996 20 1 -0.000064061 -0.000198412 0.000013971 21 1 -0.000043468 -0.000117850 -0.000000048 22 1 -0.000045547 0.000009722 -0.000043191 ------------------------------------------------------------------- Cartesian Forces: Max 0.038801236 RMS 0.006650665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001379 at pt 29 Maximum DWI gradient std dev = 0.001555518 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 1.90808 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519778 2.119830 0.135061 2 6 0 0.410939 0.934139 -0.760280 3 6 0 -1.323660 1.246990 -0.469825 4 6 0 -0.778070 2.487509 0.146461 5 1 0 1.407026 2.481557 0.613044 6 1 0 0.487578 1.131820 -1.847866 7 1 0 -1.984180 1.356538 -1.341811 8 1 0 -1.301420 3.367500 0.447920 9 6 0 1.295647 -0.265577 -0.451560 10 6 0 -1.635644 0.058548 0.373965 11 8 0 -1.352600 -0.187419 1.519490 12 8 0 1.074430 -1.431189 -0.679391 13 8 0 -2.207626 -0.866352 -0.474283 14 8 0 2.520267 0.119912 0.081092 15 6 0 3.443445 -0.950584 0.455018 16 1 0 4.369723 -0.400838 0.651807 17 1 0 3.060012 -1.444030 1.353352 18 1 0 3.552499 -1.664330 -0.367397 19 6 0 -2.222211 -2.241195 -0.003457 20 1 0 -2.549418 -2.287222 1.040204 21 1 0 -2.932572 -2.724300 -0.680725 22 1 0 -1.206006 -2.641762 -0.119430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489745 0.000000 3 C 2.127439 1.786357 0.000000 4 C 1.348973 2.156126 1.488746 0.000000 5 H 1.070758 2.296237 3.186440 2.234363 0.000000 6 H 2.215671 1.108059 2.278781 2.723435 2.953514 7 H 3.005590 2.500640 1.099386 2.224579 4.072764 8 H 2.229646 3.211411 2.310695 1.067313 2.854442 9 C 2.576094 1.522279 3.024725 3.498201 2.948309 10 C 2.991955 2.498334 1.490540 2.585931 3.896918 11 O 3.278085 3.092784 2.452701 3.061133 3.944694 12 O 3.685201 2.457955 3.601027 4.412480 4.134076 13 O 4.089904 3.190681 2.290771 3.698288 5.045441 14 O 2.829230 2.412496 4.043462 4.060642 2.664516 15 C 4.251781 3.771634 5.330099 5.453153 3.993941 16 H 4.630645 4.410003 6.032247 5.924331 4.133676 17 H 4.542919 4.140134 5.457301 5.625340 4.323268 18 H 4.875420 4.095827 5.680070 6.021266 4.769979 19 C 5.153273 4.193925 3.632124 4.946580 5.987972 20 H 5.446224 4.731028 4.034021 5.170542 6.211052 21 H 6.004150 4.956771 4.290015 5.699919 6.899775 22 H 5.071080 3.976464 3.906279 5.153955 5.797659 6 7 8 9 10 6 H 0.000000 7 H 2.533017 0.000000 8 H 3.670069 2.777277 0.000000 9 C 2.134330 3.765776 4.555553 0.000000 10 C 3.255229 2.179483 3.326610 3.062518 0.000000 11 O 4.057799 3.312061 3.713265 3.302175 1.205339 12 O 2.877281 4.191100 5.472011 1.208096 3.267013 13 O 3.625403 2.396618 4.426869 3.554486 1.379177 14 O 2.979373 4.883026 5.028586 1.389969 4.166670 15 C 4.286821 6.165268 6.415578 2.429847 5.179002 16 H 4.865024 6.887306 6.812034 3.268893 6.029318 17 H 4.847702 6.367964 6.556883 2.785577 5.026542 18 H 4.404995 6.382002 7.038791 2.656497 5.516770 19 C 4.703406 3.845976 5.701671 4.059456 2.403191 20 H 5.408710 4.389816 5.821012 4.593140 2.604131 21 H 5.284819 4.241430 6.406600 4.896496 3.246327 22 H 4.482816 4.252785 6.036739 3.466242 2.778436 11 12 13 14 15 11 O 0.000000 12 O 3.503214 0.000000 13 O 2.273136 3.336615 0.000000 14 O 4.142769 2.252708 4.861495 0.000000 15 C 4.971677 2.670224 5.727591 1.462204 0.000000 16 H 5.791667 3.700361 6.689268 2.004342 1.094961 17 H 4.591058 2.841609 5.605530 2.087075 1.094309 18 H 5.459084 2.508490 5.816118 2.109541 1.094391 19 C 2.700664 3.461334 1.453300 5.298402 5.828853 20 H 2.463993 4.101472 2.104605 5.693496 6.167937 21 H 3.711202 4.210487 2.005028 6.197045 6.714877 22 H 2.954885 2.641861 2.069117 4.642430 4.980709 16 17 18 19 20 16 H 0.000000 17 H 1.815423 0.000000 18 H 1.817428 1.803345 0.000000 19 C 6.875309 5.511649 5.814851 0.000000 20 H 7.182187 5.681086 6.293069 1.094720 0.000000 21 H 7.778023 6.456595 6.578591 1.093936 1.816436 22 H 6.058490 4.669320 4.864178 1.098443 1.809753 21 22 21 H 0.000000 22 H 1.817387 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2805829 0.7712926 0.5606838 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4659982541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000313 -0.000003 -0.000116 Rot= 1.000000 -0.000005 0.000027 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177227858227 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=6.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.91D-05 Max=4.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.96D-06 Max=5.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.02D-06 Max=6.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.99D-07 Max=1.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=2.86D-08 Max=2.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.73D-09 Max=3.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003871999 0.012920506 -0.000766710 2 6 -0.015775633 0.002508952 -0.000203910 3 6 0.038147514 -0.017124205 -0.011660775 4 6 0.002486397 -0.000601605 0.009960282 5 1 0.001015373 0.001625573 -0.002036400 6 1 0.002688890 0.001074786 0.000197674 7 1 0.004274712 -0.001555635 -0.001929942 8 1 -0.001416666 -0.001743869 0.002461951 9 6 -0.010374150 0.001435921 0.002790501 10 6 0.000041050 -0.002697346 0.001117199 11 8 -0.004032288 0.000008309 0.002944253 12 8 -0.002368543 0.000445305 0.000082492 13 8 -0.002376783 -0.001003686 0.002024212 14 8 -0.009293747 0.002932312 -0.002337577 15 6 -0.004529319 0.002419570 -0.002229306 16 1 -0.000468588 0.000370820 -0.000250746 17 1 -0.000256701 0.000179166 -0.000157324 18 1 -0.000341777 0.000230327 -0.000194674 19 6 -0.001112216 -0.001100987 0.000216752 20 1 -0.000073345 -0.000209062 0.000016392 21 1 -0.000051808 -0.000122470 -0.000000023 22 1 -0.000054370 0.000007318 -0.000044321 ------------------------------------------------------------------- Cartesian Forces: Max 0.038147514 RMS 0.006492750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000012359 Current lowest Hessian eigenvalue = 0.0000409446 Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001332 at pt 29 Maximum DWI gradient std dev = 0.001476884 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.08153 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521660 2.125836 0.134651 2 6 0 0.404097 0.935390 -0.760341 3 6 0 -1.306058 1.239059 -0.475113 4 6 0 -0.776937 2.487030 0.151045 5 1 0 1.412639 2.490640 0.601941 6 1 0 0.501985 1.137542 -1.846959 7 1 0 -1.960952 1.348009 -1.352157 8 1 0 -1.309367 3.357765 0.461349 9 6 0 1.290839 -0.264898 -0.450264 10 6 0 -1.635478 0.057242 0.374412 11 8 0 -1.354083 -0.187391 1.520518 12 8 0 1.073526 -1.431002 -0.679354 13 8 0 -2.208489 -0.866716 -0.473564 14 8 0 2.516948 0.120961 0.080280 15 6 0 3.441257 -0.949402 0.453947 16 1 0 4.367054 -0.398734 0.650373 17 1 0 3.058531 -1.443003 1.352446 18 1 0 3.550511 -1.662989 -0.368523 19 6 0 -2.222760 -2.241728 -0.003347 20 1 0 -2.549855 -2.288412 1.040303 21 1 0 -2.932888 -2.724992 -0.680725 22 1 0 -1.206337 -2.641733 -0.119677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493986 0.000000 3 C 2.121023 1.760170 0.000000 4 C 1.347992 2.152452 1.493143 0.000000 5 H 1.070181 2.300386 3.180852 2.235523 0.000000 6 H 2.214473 1.109588 2.271847 2.729244 2.942325 7 H 2.996494 2.472641 1.099983 2.226854 4.062662 8 H 2.230928 3.208798 2.316438 1.066747 2.860243 9 C 2.578637 1.524189 3.001063 3.494335 2.952111 10 C 2.998300 2.493726 1.492280 2.586669 3.906944 11 O 3.284822 3.090978 2.453489 3.059589 3.958583 12 O 3.690292 2.460590 3.582368 4.411887 4.139564 13 O 4.096218 3.186758 2.290997 3.699607 5.053822 14 O 2.829073 2.415384 4.021688 4.056225 2.665897 15 C 4.252421 3.775086 5.309379 5.449217 3.996383 16 H 4.628875 4.413053 6.011097 5.919257 4.132723 17 H 4.544815 4.143265 5.439032 5.621329 4.329638 18 H 4.876712 4.099393 5.658579 6.018257 4.771261 19 C 5.160087 4.191359 3.630259 4.947261 5.998150 20 H 5.453438 4.728747 4.035662 5.170964 6.223573 21 H 6.010763 4.953807 4.289820 5.701329 6.908810 22 H 5.077437 3.974891 3.898311 5.153823 5.806981 6 7 8 9 10 6 H 0.000000 7 H 2.520949 0.000000 8 H 3.679493 2.784329 0.000000 9 C 2.130701 3.740190 4.551461 0.000000 10 C 3.266540 2.180150 3.317734 3.057318 0.000000 11 O 4.066981 3.313307 3.700266 3.299333 1.205233 12 O 2.878781 4.169367 5.469156 1.208100 3.265577 13 O 3.640045 2.395455 4.419131 3.550778 1.378805 14 O 2.967787 4.858920 5.026211 1.390577 4.163317 15 C 4.276543 6.141983 6.412501 2.431139 5.176185 16 H 4.851348 6.863301 6.809462 3.269926 6.026148 17 H 4.840592 6.348215 6.551332 2.786113 5.024042 18 H 4.395710 6.356876 7.036695 2.658469 5.514130 19 C 4.716206 3.843701 5.692499 4.056226 2.402679 20 H 5.420994 4.392520 5.809760 4.589917 2.604149 21 H 5.298833 4.240851 6.398444 4.893368 3.246139 22 H 4.492748 4.243406 6.028448 3.463311 2.777185 11 12 13 14 15 11 O 0.000000 12 O 3.504181 0.000000 13 O 2.273292 3.336523 0.000000 14 O 4.141768 2.251466 4.859218 0.000000 15 C 4.971269 2.668793 5.725970 1.462754 0.000000 16 H 5.790788 3.698795 6.687302 2.004491 1.094952 17 H 4.590857 2.840528 5.604277 2.087511 1.094268 18 H 5.459021 2.507168 5.814737 2.110013 1.094349 19 C 2.701308 3.461179 1.453261 5.296614 5.827547 20 H 2.464704 4.101373 2.104649 5.692030 6.166862 21 H 3.711808 4.210198 2.005209 6.195102 6.713413 22 H 2.955650 2.641379 2.068872 4.640615 4.979272 16 17 18 19 20 16 H 0.000000 17 H 1.815389 0.000000 18 H 1.817480 1.803378 0.000000 19 C 6.873837 5.510732 5.813686 0.000000 20 H 7.180986 5.680329 6.292091 1.094704 0.000000 21 H 7.776404 6.455570 6.577217 1.093923 1.816385 22 H 6.056956 4.668318 4.862866 1.098478 1.809816 21 22 21 H 0.000000 22 H 1.817329 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2802673 0.7725096 0.5613892 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5828748771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000291 -0.000009 -0.000113 Rot= 1.000000 -0.000005 0.000024 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180054143189 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=5.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.73D-05 Max=3.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.66D-06 Max=5.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.63D-07 Max=5.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.87D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 20 RMS=2.63D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.21D-09 Max=3.22D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004173124 0.012671404 -0.000973358 2 6 -0.013195345 0.002807733 -0.000148549 3 6 0.036691008 -0.016621719 -0.010827440 4 6 0.002301923 -0.001420114 0.009566371 5 1 0.000964592 0.001612603 -0.001950319 6 1 0.002451703 0.000953847 0.000222485 7 1 0.004028183 -0.001496130 -0.001757928 8 1 -0.001394295 -0.001792323 0.002323470 9 6 -0.010105818 0.001467248 0.002721533 10 6 0.000685048 -0.002853236 0.000756094 11 8 -0.004388673 0.000155192 0.002902982 12 8 -0.002769008 0.000618637 0.000128968 13 8 -0.002522002 -0.001059597 0.002052846 14 8 -0.009556323 0.003025580 -0.002270642 15 6 -0.004794834 0.002620403 -0.002334679 16 1 -0.000486979 0.000381312 -0.000262245 17 1 -0.000273156 0.000188514 -0.000167177 18 1 -0.000369754 0.000249844 -0.000208116 19 6 -0.001230709 -0.001169967 0.000250964 20 1 -0.000083221 -0.000216683 0.000018840 21 1 -0.000061215 -0.000125354 0.000000226 22 1 -0.000064250 0.000002807 -0.000044327 ------------------------------------------------------------------- Cartesian Forces: Max 0.036691008 RMS 0.006226878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001278 at pt 29 Maximum DWI gradient std dev = 0.001466014 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 2.25497 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523779 2.132015 0.134116 2 6 0 0.398261 0.936844 -0.760394 3 6 0 -1.288407 1.231009 -0.480230 4 6 0 -0.775826 2.486112 0.155655 5 1 0 1.418216 2.500131 0.590808 6 1 0 0.515772 1.142867 -1.845883 7 1 0 -1.938091 1.339421 -1.361998 8 1 0 -1.317548 3.347277 0.474641 9 6 0 1.285952 -0.264177 -0.448942 10 6 0 -1.634976 0.055790 0.374703 11 8 0 -1.355772 -0.187306 1.521581 12 8 0 1.072420 -1.430743 -0.679296 13 8 0 -2.209447 -0.867121 -0.472802 14 8 0 2.513373 0.122097 0.079460 15 6 0 3.438828 -0.948059 0.452770 16 1 0 4.364149 -0.396468 0.648802 17 1 0 3.056879 -1.441870 1.351437 18 1 0 3.548256 -1.661464 -0.369786 19 6 0 -2.223397 -2.242322 -0.003215 20 1 0 -2.550376 -2.289701 1.040422 21 1 0 -2.933279 -2.725734 -0.680722 22 1 0 -1.206747 -2.641737 -0.119935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498111 0.000000 3 C 2.115006 1.734899 0.000000 4 C 1.347154 2.148920 1.497455 0.000000 5 H 1.069623 2.304326 3.175468 2.236823 0.000000 6 H 2.213340 1.111098 2.264474 2.734719 2.931558 7 H 2.987870 2.445922 1.100617 2.229132 4.052837 8 H 2.232332 3.206166 2.321899 1.066217 2.866279 9 C 2.581201 1.525598 2.977228 3.490066 2.956344 10 C 3.004799 2.489730 1.494041 2.587003 3.917076 11 O 3.291963 3.089945 2.454262 3.057655 3.972866 12 O 3.695388 2.463034 3.563433 4.410772 4.145420 13 O 4.102888 3.183888 2.291401 3.700594 5.062567 14 O 2.828647 2.417203 3.999559 4.051322 2.667563 15 C 4.252753 3.777523 5.288249 5.444733 3.998992 16 H 4.626723 4.414954 5.989556 5.913697 4.131848 17 H 4.546550 4.145644 5.420405 5.616811 4.336259 18 H 4.877690 4.101981 5.636658 6.014663 4.772702 19 C 5.167268 4.189691 3.628468 4.947604 6.008749 20 H 5.461080 4.727367 4.037369 5.171096 6.236535 21 H 6.017719 4.951767 4.289711 5.702410 6.918234 22 H 5.084090 3.973976 3.890327 5.153298 5.816734 6 7 8 9 10 6 H 0.000000 7 H 2.508829 0.000000 8 H 3.688538 2.791021 0.000000 9 C 2.127062 3.714788 4.546847 0.000000 10 C 3.276958 2.180761 3.308267 3.051654 0.000000 11 O 4.075764 3.314366 3.686573 3.296601 1.205148 12 O 2.879974 4.147658 5.465619 1.208113 3.263539 13 O 3.654069 2.394396 4.410701 3.547101 1.378422 14 O 2.956235 4.834792 5.023337 1.391035 4.159371 15 C 4.266150 6.118595 6.408861 2.432212 5.172746 16 H 4.837666 6.839214 6.806441 3.270755 6.022389 17 H 4.833316 6.328351 6.545251 2.786487 5.021006 18 H 4.386239 6.331651 7.033960 2.660206 5.510819 19 C 4.728422 3.841429 5.682651 4.053056 2.402162 20 H 5.432729 4.395116 5.797887 4.586760 2.604317 21 H 5.312215 4.240286 6.389595 4.890287 3.245981 22 H 4.502132 4.234053 6.019476 3.460432 2.775734 11 12 13 14 15 11 O 0.000000 12 O 3.505155 0.000000 13 O 2.273428 3.336309 0.000000 14 O 4.140740 2.250193 4.856808 0.000000 15 C 4.970844 2.667292 5.724182 1.463236 0.000000 16 H 5.789904 3.697168 6.685183 2.004602 1.094942 17 H 4.590682 2.839380 5.602890 2.087897 1.094229 18 H 5.458929 2.505753 5.813153 2.110425 1.094312 19 C 2.702012 3.460947 1.453233 5.294743 5.826134 20 H 2.465493 4.101206 2.104713 5.690499 6.165704 21 H 3.712451 4.209825 2.005395 6.193064 6.711832 22 H 2.956521 2.640832 2.068619 4.638732 4.977741 16 17 18 19 20 16 H 0.000000 17 H 1.815355 0.000000 18 H 1.817530 1.803408 0.000000 19 C 6.872268 5.509730 5.812380 0.000000 20 H 7.179718 5.679512 6.291001 1.094687 0.000000 21 H 7.774675 6.454454 6.575687 1.093909 1.816337 22 H 6.055334 4.667239 4.861422 1.098514 1.809889 21 22 21 H 0.000000 22 H 1.817265 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2800655 0.7737524 0.5621220 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7070277465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000269 -0.000015 -0.000111 Rot= 1.000000 -0.000005 0.000022 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182734470098 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=5.40D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.57D-05 Max=3.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.39D-06 Max=4.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.16D-07 Max=5.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.77D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.43D-08 Max=1.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.74D-09 Max=2.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004405265 0.012304348 -0.001182773 2 6 -0.010213742 0.003050928 -0.000152647 3 6 0.034475323 -0.015861180 -0.009809539 4 6 0.002151348 -0.002262488 0.009065764 5 1 0.000899082 0.001596028 -0.001842361 6 1 0.002215147 0.000837689 0.000225430 7 1 0.003721802 -0.001418302 -0.001571572 8 1 -0.001346606 -0.001821405 0.002167079 9 6 -0.009639577 0.001455173 0.002607103 10 6 0.001352380 -0.002999598 0.000392613 11 8 -0.004709351 0.000302410 0.002832386 12 8 -0.003193515 0.000773430 0.000184044 13 8 -0.002641329 -0.001120929 0.002050244 14 8 -0.009690458 0.003090400 -0.002145972 15 6 -0.005015509 0.002806680 -0.002416758 16 1 -0.000499363 0.000386709 -0.000270886 17 1 -0.000287249 0.000196060 -0.000175647 18 1 -0.000395556 0.000268048 -0.000220129 19 6 -0.001347441 -0.001232245 0.000284655 20 1 -0.000093672 -0.000220967 0.000021251 21 1 -0.000071749 -0.000126536 0.000000800 22 1 -0.000075230 -0.000004252 -0.000043084 ------------------------------------------------------------------- Cartesian Forces: Max 0.034475323 RMS 0.005867765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001204 at pt 29 Maximum DWI gradient std dev = 0.001521286 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17343 NET REACTION COORDINATE UP TO THIS POINT = 2.42841 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526158 2.138412 0.133429 2 6 0 0.393664 0.938523 -0.760473 3 6 0 -1.270838 1.222848 -0.485135 4 6 0 -0.774710 2.484679 0.160307 5 1 0 1.423740 2.510196 0.579613 6 1 0 0.529087 1.147863 -1.844736 7 1 0 -1.915674 1.330760 -1.371334 8 1 0 -1.325945 3.335925 0.487870 9 6 0 1.281012 -0.263422 -0.447600 10 6 0 -1.634086 0.054158 0.374823 11 8 0 -1.357702 -0.187158 1.522689 12 8 0 1.071060 -1.430410 -0.679210 13 8 0 -2.210517 -0.867581 -0.471993 14 8 0 2.509516 0.123334 0.078642 15 6 0 3.436122 -0.946525 0.451473 16 1 0 4.360977 -0.394024 0.647074 17 1 0 3.055028 -1.440615 1.350307 18 1 0 3.545685 -1.659719 -0.371210 19 6 0 -2.224142 -2.242990 -0.003056 20 1 0 -2.551003 -2.291099 1.040565 21 1 0 -2.933770 -2.726532 -0.680715 22 1 0 -1.207261 -2.641795 -0.120199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502115 0.000000 3 C 2.109520 1.710912 0.000000 4 C 1.346433 2.145585 1.501651 0.000000 5 H 1.069091 2.308038 3.170442 2.238225 0.000000 6 H 2.212314 1.112560 2.256961 2.739920 2.921271 7 H 2.979791 2.420753 1.101275 2.231424 4.043383 8 H 2.233820 3.203585 2.326987 1.065729 2.872458 9 C 2.583835 1.526416 2.953362 3.485341 2.961164 10 C 3.011485 2.486517 1.495765 2.586885 3.927385 11 O 3.299583 3.089865 2.454999 3.055270 3.987672 12 O 3.700512 2.465220 3.544281 4.409033 4.151793 13 O 4.109978 3.182294 2.291956 3.701215 5.071792 14 O 2.827941 2.417742 3.977167 4.045833 2.669643 15 C 4.252750 3.778726 5.266772 5.439582 4.001877 16 H 4.624165 4.415477 5.967706 5.907550 4.131150 17 H 4.548121 4.147113 5.401481 5.611677 4.343268 18 H 4.878320 4.103367 5.614363 6.010354 4.774401 19 C 5.174889 4.189107 3.626738 4.947565 6.019911 20 H 5.469222 4.727077 4.039110 5.170893 6.250079 21 H 6.025082 4.950839 4.289662 5.703120 6.928177 22 H 5.091115 3.973863 3.882356 5.152332 5.827084 6 7 8 9 10 6 H 0.000000 7 H 2.496881 0.000000 8 H 3.697271 2.797340 0.000000 9 C 2.123466 3.689647 4.541655 0.000000 10 C 3.286632 2.181300 3.298140 3.045493 0.000000 11 O 4.084337 3.315234 3.672053 3.294034 1.205080 12 O 2.880916 4.125975 5.461287 1.208132 3.260788 13 O 3.667679 2.393418 4.401508 3.543498 1.378032 14 O 2.944680 4.810677 5.019858 1.391306 4.154750 15 C 4.255572 6.095110 6.404529 2.432994 5.168583 16 H 4.823889 6.815071 6.802863 3.271323 6.017953 17 H 4.825857 6.308385 6.538506 2.786644 5.017340 18 H 4.376489 6.306318 7.030452 2.661621 5.506720 19 C 4.740248 3.839144 5.672043 4.049990 2.401635 20 H 5.444114 4.397586 5.785295 4.583715 2.604646 21 H 5.325154 4.239704 6.379975 4.887293 3.245856 22 H 4.511146 4.224734 6.009740 3.457651 2.774057 11 12 13 14 15 11 O 0.000000 12 O 3.506126 0.000000 13 O 2.273549 3.335935 0.000000 14 O 4.139692 2.248914 4.854258 0.000000 15 C 4.970402 2.665728 5.722198 1.463626 0.000000 16 H 5.789023 3.695494 6.682896 2.004665 1.094931 17 H 4.590540 2.838163 5.601348 2.088217 1.094194 18 H 5.458800 2.504240 5.811325 2.110755 1.094283 19 C 2.702788 3.460611 1.453216 5.292796 5.824604 20 H 2.466370 4.100945 2.104796 5.688904 6.164460 21 H 3.713139 4.209346 2.005582 6.190938 6.710126 22 H 2.957526 2.640207 2.068361 4.636799 4.976118 16 17 18 19 20 16 H 0.000000 17 H 1.815322 0.000000 18 H 1.817577 1.803433 0.000000 19 C 6.870600 5.508633 5.810908 0.000000 20 H 7.178384 5.678630 6.289781 1.094667 0.000000 21 H 7.772834 6.453241 6.573980 1.093895 1.816292 22 H 6.053632 4.666082 4.859833 1.098552 1.809973 21 22 21 H 0.000000 22 H 1.817193 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2799853 0.7750178 0.5628823 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8378613844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000245 -0.000019 -0.000111 Rot= 1.000000 -0.000005 0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185234370084 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.78D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.46D-05 Max=3.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.15D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.76D-07 Max=5.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.70D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.26D-08 Max=1.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=2.40D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004564934 0.011820214 -0.001396739 2 6 -0.006967634 0.003251529 -0.000221374 3 6 0.031591934 -0.014857884 -0.008645591 4 6 0.002032609 -0.003099600 0.008476660 5 1 0.000819948 0.001577168 -0.001716138 6 1 0.001989813 0.000731465 0.000208921 7 1 0.003367481 -0.001324109 -0.001376543 8 1 -0.001272806 -0.001828689 0.001998755 9 6 -0.008977468 0.001398459 0.002443507 10 6 0.002010117 -0.003136362 0.000043375 11 8 -0.004981635 0.000442632 0.002735469 12 8 -0.003635648 0.000901428 0.000249588 13 8 -0.002727814 -0.001191462 0.002016093 14 8 -0.009678205 0.003122896 -0.001959182 15 6 -0.005178203 0.002970836 -0.002469968 16 1 -0.000504514 0.000386174 -0.000276046 17 1 -0.000298090 0.000201288 -0.000182299 18 1 -0.000418105 0.000284284 -0.000230200 19 6 -0.001461258 -0.001288183 0.000316801 20 1 -0.000104654 -0.000221672 0.000023565 21 1 -0.000083462 -0.000126122 0.000001815 22 1 -0.000087340 -0.000014292 -0.000040470 ------------------------------------------------------------------- Cartesian Forces: Max 0.031591934 RMS 0.005437335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001096 at pt 29 Maximum DWI gradient std dev = 0.001631014 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17341 NET REACTION COORDINATE UP TO THIS POINT = 2.60182 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528822 2.145065 0.132554 2 6 0 0.390567 0.940460 -0.760619 3 6 0 -1.253530 1.214605 -0.489774 4 6 0 -0.773557 2.482644 0.165011 5 1 0 1.429173 2.521021 0.568342 6 1 0 0.542093 1.152612 -1.843620 7 1 0 -1.893826 1.322027 -1.380139 8 1 0 -1.334506 3.323610 0.501102 9 6 0 1.276068 -0.262645 -0.446247 10 6 0 -1.632748 0.052306 0.374759 11 8 0 -1.359909 -0.186938 1.523849 12 8 0 1.069386 -1.429998 -0.679085 13 8 0 -2.211710 -0.868116 -0.471132 14 8 0 2.505356 0.124687 0.077846 15 6 0 3.433101 -0.944769 0.450039 16 1 0 4.357516 -0.391388 0.645169 17 1 0 3.052952 -1.439221 1.349039 18 1 0 3.542745 -1.657716 -0.372821 19 6 0 -2.225018 -2.243749 -0.002864 20 1 0 -2.551762 -2.292614 1.040736 21 1 0 -2.934388 -2.727394 -0.680697 22 1 0 -1.207907 -2.641939 -0.120464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505970 0.000000 3 C 2.104716 1.688658 0.000000 4 C 1.345810 2.142500 1.505670 0.000000 5 H 1.068590 2.311496 3.165948 2.239680 0.000000 6 H 2.211426 1.113939 2.249667 2.744908 2.911532 7 H 2.972349 2.397468 1.101938 2.233724 4.034413 8 H 2.235350 3.201128 2.331586 1.065291 2.878644 9 C 2.586591 1.526566 2.929681 3.480116 2.966754 10 C 3.018392 2.484291 1.497386 2.586261 3.937942 11 O 3.307755 3.090952 2.455671 3.052363 4.003125 12 O 3.705676 2.467085 3.525010 4.406552 4.158854 13 O 4.117550 3.182231 2.292637 3.701427 5.081613 14 O 2.826942 2.416784 3.954660 4.039657 2.672297 15 C 4.252376 3.778465 5.245060 5.433634 4.005175 16 H 4.621175 4.414380 5.945683 5.900722 4.130766 17 H 4.549524 4.147509 5.382361 5.605811 4.350824 18 H 4.878552 4.103307 5.591794 6.005189 4.776486 19 C 5.183017 4.189829 3.625064 4.947092 6.031785 20 H 5.477937 4.728102 4.040848 5.170300 6.264350 21 H 6.032915 4.951249 4.289649 5.703412 6.938777 22 H 5.098593 3.974732 3.874455 5.150874 5.838219 6 7 8 9 10 6 H 0.000000 7 H 2.485401 0.000000 8 H 3.705749 2.803255 0.000000 9 C 2.119982 3.664911 4.535834 0.000000 10 C 3.295727 2.181748 3.287300 3.038825 0.000000 11 O 4.092903 3.315900 3.656584 3.291715 1.205025 12 O 2.881675 4.104356 5.456035 1.208157 3.257197 13 O 3.681100 2.392504 4.391503 3.540030 1.377645 14 O 2.933098 4.786664 5.015655 1.391348 4.149373 15 C 4.244739 6.071579 6.399355 2.433396 5.163589 16 H 4.809934 6.790946 6.798609 3.271557 6.012757 17 H 4.818203 6.288364 6.530953 2.786521 5.012948 18 H 4.366360 6.280913 7.026017 2.662600 5.501706 19 C 4.751901 3.836839 5.660608 4.047094 2.401094 20 H 5.455367 4.399903 5.771905 4.580850 2.605141 21 H 5.337861 4.239080 6.369530 4.884455 3.245764 22 H 4.519998 4.215482 5.999178 3.455041 2.772127 11 12 13 14 15 11 O 0.000000 12 O 3.507076 0.000000 13 O 2.273657 3.335348 0.000000 14 O 4.138636 2.247666 4.851572 0.000000 15 C 4.969942 2.664117 5.719994 1.463891 0.000000 16 H 5.788163 3.693801 6.680430 2.004666 1.094920 17 H 4.590437 2.836883 5.599629 2.088445 1.094165 18 H 5.458622 2.502630 5.809207 2.110980 1.094264 19 C 2.703653 3.460139 1.453209 5.290789 5.822954 20 H 2.467343 4.100561 2.104893 5.687262 6.163132 21 H 3.713882 4.208734 2.005765 6.188746 6.708296 22 H 2.958698 2.639493 2.068099 4.634854 4.974416 16 17 18 19 20 16 H 0.000000 17 H 1.815290 0.000000 18 H 1.817621 1.803452 0.000000 19 C 6.868839 5.507438 5.809251 0.000000 20 H 7.176996 5.677689 6.288422 1.094646 0.000000 21 H 7.770889 6.451934 6.572081 1.093881 1.816251 22 H 6.051869 4.664856 4.858094 1.098590 1.810071 21 22 21 H 0.000000 22 H 1.817113 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2800344 0.7762984 0.5636679 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9742597128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000219 -0.000022 -0.000111 Rot= 1.000000 -0.000005 0.000017 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187530180857 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=9.86D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.95D-06 Max=4.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.43D-07 Max=4.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.15D-08 Max=1.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=1.98D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004648204 0.011221444 -0.001614254 2 6 -0.003653040 0.003427210 -0.000353997 3 6 0.028197646 -0.013643411 -0.007388987 4 6 0.001942534 -0.003894042 0.007821086 5 1 0.000728986 0.001555692 -0.001575875 6 1 0.001782925 0.000639284 0.000176913 7 1 0.002979818 -0.001215662 -0.001178292 8 1 -0.001173213 -0.001811569 0.001824503 9 6 -0.008132009 0.001300357 0.002227021 10 6 0.002620633 -0.003260862 -0.000274421 11 8 -0.005191558 0.000567192 0.002614816 12 8 -0.004084989 0.000997078 0.000327594 13 8 -0.002773187 -0.001274475 0.001950815 14 8 -0.009501069 0.003118624 -0.001707606 15 6 -0.005266239 0.003102330 -0.002487293 16 1 -0.000501033 0.000378827 -0.000276992 17 1 -0.000304506 0.000203542 -0.000186550 18 1 -0.000435914 0.000297646 -0.000237630 19 6 -0.001570973 -0.001338553 0.000346420 20 1 -0.000116076 -0.000218676 0.000025725 21 1 -0.000096369 -0.000124280 0.000003395 22 1 -0.000100567 -0.000027696 -0.000036391 ------------------------------------------------------------------- Cartesian Forces: Max 0.028197646 RMS 0.004965601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000950 at pt 33 Maximum DWI gradient std dev = 0.001767867 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 2.77521 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531792 2.151985 0.131451 2 6 0 0.389223 0.942705 -0.760887 3 6 0 -1.236708 1.206341 -0.494079 4 6 0 -0.772337 2.479917 0.169767 5 1 0 1.434447 2.532785 0.557013 6 1 0 0.554945 1.157206 -1.842637 7 1 0 -1.872745 1.313266 -1.388348 8 1 0 -1.343118 3.310271 0.514382 9 6 0 1.271206 -0.261860 -0.444912 10 6 0 -1.630908 0.050189 0.374499 11 8 0 -1.362425 -0.186643 1.525067 12 8 0 1.067325 -1.429505 -0.678907 13 8 0 -2.213037 -0.868750 -0.470221 14 8 0 2.500895 0.126169 0.077105 15 6 0 3.429742 -0.942762 0.448461 16 1 0 4.353763 -0.388565 0.643081 17 1 0 3.050634 -1.437681 1.347619 18 1 0 3.539390 -1.655420 -0.374643 19 6 0 -2.226053 -2.244617 -0.002635 20 1 0 -2.552688 -2.294249 1.040939 21 1 0 -2.935173 -2.728326 -0.680663 22 1 0 -1.208725 -2.642212 -0.120719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509619 0.000000 3 C 2.100743 1.668635 0.000000 4 C 1.345274 2.139710 1.509413 0.000000 5 H 1.068128 2.314672 3.162169 2.241126 0.000000 6 H 2.210688 1.115194 2.242999 2.749730 2.902423 7 H 2.965643 2.376452 1.102585 2.236000 4.026062 8 H 2.236862 3.198857 2.335560 1.064912 2.884643 9 C 2.589512 1.526011 2.906486 3.474369 2.973305 10 C 3.025540 2.483267 1.498836 2.585080 3.948797 11 O 3.316535 3.093426 2.456249 3.048866 4.019317 12 O 3.710869 2.468587 3.505768 4.403202 4.166776 13 O 4.125644 3.183962 2.293423 3.701186 5.092130 14 O 2.825641 2.414149 3.932263 4.032712 2.675711 15 C 4.251596 3.776541 5.223292 5.426774 4.009042 16 H 4.617750 4.411460 5.923699 5.893141 4.130872 17 H 4.550751 4.146703 5.363209 5.599109 4.359097 18 H 4.878330 4.101583 5.569115 5.999032 4.779103 19 C 5.191705 4.192092 3.623456 4.946134 6.044505 20 H 5.487274 4.730675 4.042550 5.169260 6.279465 21 H 6.041259 4.953232 4.289662 5.703235 6.950159 22 H 5.106595 3.976793 3.866722 5.148886 5.850323 6 7 8 9 10 6 H 0.000000 7 H 2.474756 0.000000 8 H 3.714010 2.808721 0.000000 9 C 2.116698 3.640813 4.529355 0.000000 10 C 3.304411 2.182081 3.275749 3.031678 0.000000 11 O 4.101667 3.316344 3.640092 3.289754 1.204981 12 O 2.882339 4.082905 5.449739 1.208188 3.252633 13 O 3.694557 2.391642 4.380688 3.536793 1.377271 14 O 2.921500 4.762927 5.010604 1.391115 4.143189 15 C 4.233610 6.048132 6.393186 2.433315 5.157675 16 H 4.795749 6.767003 6.793556 3.271382 6.006740 17 H 4.810368 6.268404 6.522453 2.786053 5.007750 18 H 4.355775 6.255550 7.020494 2.663007 5.495662 19 C 4.763608 3.834522 5.648333 4.044472 2.400534 20 H 5.466712 4.402036 5.757688 4.578266 2.605803 21 H 5.350558 4.238400 6.358257 4.881870 3.245707 22 H 4.528920 4.206378 5.987777 3.452714 2.769929 11 12 13 14 15 11 O 0.000000 12 O 3.507975 0.000000 13 O 2.273760 3.334482 0.000000 14 O 4.137594 2.246508 4.848771 0.000000 15 C 4.969474 2.662498 5.717553 1.463993 0.000000 16 H 5.787355 3.692138 6.677790 2.004595 1.094909 17 H 4.590390 2.835558 5.597719 2.088552 1.094146 18 H 5.458388 2.500944 5.806755 2.111067 1.094259 19 C 2.704622 3.459493 1.453209 5.288764 5.821197 20 H 2.468422 4.100018 2.104998 5.685604 6.161738 21 H 3.714691 4.207959 2.005938 6.186532 6.706363 22 H 2.960077 2.638680 2.067840 4.632963 4.972673 16 17 18 19 20 16 H 0.000000 17 H 1.815259 0.000000 18 H 1.817659 1.803463 0.000000 19 C 6.867012 5.506157 5.807399 0.000000 20 H 7.175583 5.676705 6.286922 1.094624 0.000000 21 H 7.768871 6.450548 6.569988 1.093868 1.816214 22 H 6.050090 4.663588 4.856216 1.098628 1.810184 21 22 21 H 0.000000 22 H 1.817023 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2802182 0.7775807 0.5644731 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1143114796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000192 -0.000021 -0.000111 Rot= 1.000000 -0.000006 0.000014 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.189611813365 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=4.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.06D-05 Max=9.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.28D-05 Max=2.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.78D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.16D-07 Max=4.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.59D-07 Max=9.91D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.07D-08 Max=1.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.76D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004651488 0.010517145 -0.001829218 2 6 -0.000522475 0.003594061 -0.000543303 3 6 0.024522430 -0.012273029 -0.006109777 4 6 0.001877937 -0.004598397 0.007127301 5 1 0.000629390 0.001529267 -0.001426985 6 1 0.001597838 0.000563877 0.000134564 7 1 0.002576942 -0.001095733 -0.000982611 8 1 -0.001050442 -0.001767951 0.001650641 9 6 -0.007134457 0.001171494 0.001955815 10 6 0.003143476 -0.003367042 -0.000544110 11 8 -0.005325064 0.000666360 0.002472740 12 8 -0.004525310 0.001060018 0.000419645 13 8 -0.002768376 -0.001371498 0.001856111 14 8 -0.009144910 0.003073435 -0.001393068 15 6 -0.005260399 0.003187429 -0.002460786 16 1 -0.000487575 0.000363956 -0.000272967 17 1 -0.000305095 0.000202061 -0.000187697 18 1 -0.000447068 0.000306963 -0.000241550 19 6 -0.001675333 -0.001384444 0.000372740 20 1 -0.000127775 -0.000212070 0.000027695 21 1 -0.000110415 -0.000121238 0.000005647 22 1 -0.000114808 -0.000044662 -0.000030827 ------------------------------------------------------------------- Cartesian Forces: Max 0.024522430 RMS 0.004488044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000765 at pt 33 Maximum DWI gradient std dev = 0.001886560 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 2.94856 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535073 2.159149 0.130075 2 6 0 0.389808 0.945317 -0.761338 3 6 0 -1.220625 1.198153 -0.497975 4 6 0 -0.771021 2.476433 0.174561 5 1 0 1.439462 2.545615 0.545683 6 1 0 0.567762 1.161747 -1.841885 7 1 0 -1.852696 1.304571 -1.395857 8 1 0 -1.351599 3.295935 0.527721 9 6 0 1.266542 -0.261082 -0.443638 10 6 0 -1.628535 0.047770 0.374036 11 8 0 -1.365272 -0.186271 1.526342 12 8 0 1.064805 -1.428932 -0.678656 13 8 0 -2.214494 -0.869510 -0.469266 14 8 0 2.496170 0.127781 0.076462 15 6 0 3.426049 -0.940491 0.446741 16 1 0 4.349747 -0.385583 0.640814 17 1 0 3.048081 -1.436000 1.346047 18 1 0 3.535601 -1.652809 -0.376684 19 6 0 -2.227276 -2.245613 -0.002363 20 1 0 -2.553817 -2.295997 1.041182 21 1 0 -2.936168 -2.729332 -0.680603 22 1 0 -1.209759 -2.642675 -0.120950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512979 0.000000 3 C 2.097721 1.651296 0.000000 4 C 1.344817 2.137229 1.512761 0.000000 5 H 1.067711 2.317549 3.159262 2.242489 0.000000 6 H 2.210091 1.116284 2.237352 2.754414 2.894034 7 H 2.959765 2.358071 1.103191 2.238189 4.018466 8 H 2.238289 3.196807 2.338780 1.064601 2.890213 9 C 2.592627 1.524794 2.884150 3.468116 2.980974 10 C 3.032926 2.483621 1.500059 2.583317 3.959962 11 O 3.325939 3.097464 2.456708 3.044740 4.036264 12 O 3.716044 2.469720 3.486748 4.398876 4.175691 13 O 4.134260 3.187679 2.294305 3.700468 5.103391 14 O 2.824045 2.409780 3.910273 4.024963 2.680060 15 C 4.250386 3.772862 5.201718 5.418935 4.013633 16 H 4.613919 4.406637 5.902042 5.884794 4.131674 17 H 4.551801 4.144655 5.344252 5.591516 4.368237 18 H 4.877601 4.098077 5.546564 5.991786 4.782397 19 C 5.200966 4.196095 3.621948 4.944664 6.058151 20 H 5.497244 4.734989 4.044192 5.167734 6.295475 21 H 6.050121 4.956984 4.289707 5.702557 6.962398 22 H 5.115170 3.980251 3.859304 5.146366 5.863542 6 7 8 9 10 6 H 0.000000 7 H 2.465351 0.000000 8 H 3.722061 2.813677 0.000000 9 C 2.113724 3.617684 4.522231 0.000000 10 C 3.312849 2.182274 3.263570 3.024145 0.000000 11 O 4.110806 3.316540 3.622595 3.288292 1.204945 12 O 2.883014 4.061801 5.442308 1.208223 3.246982 13 O 3.708239 2.390837 4.369154 3.533901 1.376920 14 O 2.909965 4.739746 5.004614 1.390577 4.136199 15 C 4.222205 6.025000 6.385905 2.432661 5.150803 16 H 4.781363 6.743512 6.787615 3.270732 5.999902 17 H 4.802414 6.248710 6.512914 2.785190 5.001712 18 H 4.344721 6.230453 7.013753 2.662708 5.488519 19 C 4.775582 3.832225 5.635296 4.042259 2.399953 20 H 5.478350 4.403955 5.742706 4.576102 2.606621 21 H 5.363451 4.237674 6.346239 4.879671 3.245684 22 H 4.538152 4.197560 5.975615 3.450822 2.767468 11 12 13 14 15 11 O 0.000000 12 O 3.508774 0.000000 13 O 2.273862 3.333257 0.000000 14 O 4.136607 2.245520 4.845902 0.000000 15 C 4.969019 2.660933 5.714879 1.463894 0.000000 16 H 5.786651 3.690585 6.675008 2.004441 1.094899 17 H 4.590426 2.834229 5.595621 2.088507 1.094139 18 H 5.458094 2.499227 5.803940 2.110985 1.094270 19 C 2.705713 3.458633 1.453211 5.286791 5.819376 20 H 2.469608 4.099277 2.105102 5.683991 6.160322 21 H 3.715573 4.206999 2.006095 6.184379 6.704377 22 H 2.961702 2.637773 2.067591 4.631232 4.970958 16 17 18 19 20 16 H 0.000000 17 H 1.815231 0.000000 18 H 1.817690 1.803464 0.000000 19 C 6.865175 5.504823 5.805367 0.000000 20 H 7.174202 5.675721 6.285304 1.094602 0.000000 21 H 7.766844 6.449129 6.567729 1.093856 1.816181 22 H 6.048376 4.662333 4.854242 1.098664 1.810312 21 22 21 H 0.000000 22 H 1.816924 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2805353 0.7788429 0.5652868 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2551281916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000163 -0.000018 -0.000110 Rot= 1.000000 -0.000007 0.000011 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191483646262 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=3.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.80D-05 Max=9.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.22D-05 Max=2.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.65D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.95D-07 Max=4.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.56D-07 Max=9.63D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.00D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004573494 0.009727761 -0.002029449 2 6 0.002152174 0.003757049 -0.000776259 3 6 0.020848739 -0.010827024 -0.004888745 4 6 0.001836116 -0.005158585 0.006430356 5 1 0.000526306 0.001493586 -0.001276360 6 1 0.001433637 0.000505943 0.000087617 7 1 0.002179993 -0.000968316 -0.000795997 8 1 -0.000910495 -0.001697419 0.001483692 9 6 -0.006041765 0.001031908 0.001632805 10 6 0.003541031 -0.003445512 -0.000751980 11 8 -0.005370790 0.000730675 0.002311313 12 8 -0.004933659 0.001098318 0.000526108 13 8 -0.002705002 -0.001480875 0.001735448 14 8 -0.008608156 0.002984885 -0.001025542 15 6 -0.005142604 0.003210580 -0.002383219 16 1 -0.000463310 0.000341391 -0.000263394 17 1 -0.000298445 0.000196139 -0.000185013 18 1 -0.000449439 0.000310912 -0.000241018 19 6 -0.001773091 -0.001426924 0.000395439 20 1 -0.000139493 -0.000202249 0.000029464 21 1 -0.000125418 -0.000117227 0.000008615 22 1 -0.000129820 -0.000065017 -0.000023883 ------------------------------------------------------------------- Cartesian Forces: Max 0.020848739 RMS 0.004037649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000559 at pt 33 Maximum DWI gradient std dev = 0.001939750 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17333 NET REACTION COORDINATE UP TO THIS POINT = 3.12190 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538646 2.166493 0.128392 2 6 0 0.392327 0.948352 -0.762042 3 6 0 -1.205501 1.190162 -0.501404 4 6 0 -0.769584 2.472178 0.179370 5 1 0 1.444111 2.559530 0.534441 6 1 0 0.580589 1.166336 -1.841450 7 1 0 -1.833959 1.296087 -1.402545 8 1 0 -1.359715 3.280735 0.541096 9 6 0 1.262215 -0.260319 -0.442490 10 6 0 -1.625632 0.045025 0.373378 11 8 0 -1.368447 -0.185831 1.527667 12 8 0 1.061769 -1.428272 -0.678308 13 8 0 -2.216064 -0.870426 -0.468278 14 8 0 2.491267 0.129514 0.075974 15 6 0 3.422071 -0.937968 0.444906 16 1 0 4.345546 -0.382504 0.638404 17 1 0 3.045334 -1.434203 1.344339 18 1 0 3.531400 -1.649890 -0.378931 19 6 0 -2.228715 -2.246758 -0.002043 20 1 0 -2.555186 -2.297842 1.041468 21 1 0 -2.937424 -2.730414 -0.680504 22 1 0 -1.211055 -2.643396 -0.121137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515965 0.000000 3 C 2.095689 1.636905 0.000000 4 C 1.344436 2.135026 1.515599 0.000000 5 H 1.067343 2.320132 3.157306 2.243691 0.000000 6 H 2.209604 1.117175 2.233026 2.758967 2.886437 7 H 2.954764 2.342544 1.103737 2.240209 4.011726 8 H 2.239561 3.194969 2.341171 1.064361 2.895103 9 C 2.595935 1.523058 2.863038 3.461424 2.989821 10 C 3.040517 2.485425 1.501031 2.580994 3.971398 11 O 3.335926 3.103138 2.457038 3.039993 4.053885 12 O 3.721123 2.470528 3.468141 4.393515 4.185632 13 O 4.143346 3.193423 2.295290 3.699291 5.115361 14 O 2.822191 2.403813 3.889014 4.016455 2.685462 15 C 4.248764 3.767529 5.180623 5.410136 4.019059 16 H 4.609771 4.400042 5.881034 5.875753 4.133364 17 H 4.552694 4.141480 5.325754 5.583060 4.378328 18 H 4.876344 4.092849 5.524411 5.983444 4.786464 19 C 5.210766 4.201927 3.620600 4.942705 6.072715 20 H 5.507794 4.741124 4.045773 5.165722 6.312331 21 H 6.059461 4.962581 4.289820 5.701392 6.975489 22 H 5.124330 3.985254 3.852376 5.143374 5.877936 6 7 8 9 10 6 H 0.000000 7 H 2.457542 0.000000 8 H 3.729877 2.818062 0.000000 9 C 2.111173 3.595886 4.514534 0.000000 10 C 3.321176 2.182306 3.250947 3.016378 0.000000 11 O 4.120442 3.316463 3.604230 3.287468 1.204916 12 O 2.883821 4.041273 5.433716 1.208264 3.240181 13 O 3.722266 2.390112 4.357098 3.531475 1.376607 14 O 2.898656 4.717467 4.997659 1.389728 4.128492 15 C 4.210646 6.002493 6.377475 2.431390 5.143025 16 H 4.766916 6.720820 6.780766 3.269586 5.992328 17 H 4.794478 6.229555 6.502330 2.783931 4.994878 18 H 4.333287 6.205936 7.005749 2.661606 5.480300 19 C 4.787987 3.830011 5.621684 4.040609 2.399358 20 H 5.490431 4.405643 5.727132 4.574514 2.607574 21 H 5.376697 4.236943 6.333670 4.878010 3.245694 22 H 4.547914 4.189217 5.962884 3.449549 2.764784 11 12 13 14 15 11 O 0.000000 12 O 3.509406 0.000000 13 O 2.273966 3.331590 0.000000 14 O 4.135728 2.244795 4.843042 0.000000 15 C 4.968616 2.659518 5.712008 1.463566 0.000000 16 H 5.786120 3.689249 6.672147 2.004206 1.094892 17 H 4.590589 2.832961 5.593365 2.088289 1.094148 18 H 5.457754 2.497563 5.800766 2.110709 1.094300 19 C 2.706934 3.457534 1.453212 5.284978 5.817567 20 H 2.470897 4.098310 2.105197 5.682511 6.158957 21 H 3.716532 4.205844 2.006229 6.182405 6.702432 22 H 2.963605 2.636797 2.067359 4.629803 4.969382 16 17 18 19 20 16 H 0.000000 17 H 1.815204 0.000000 18 H 1.817710 1.803452 0.000000 19 C 6.863420 5.503507 5.803208 0.000000 20 H 7.172942 5.674807 6.283622 1.094581 0.000000 21 H 7.764912 6.447755 6.565376 1.093847 1.816153 22 H 6.046847 4.661182 4.852257 1.098698 1.810454 21 22 21 H 0.000000 22 H 1.816814 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2809737 0.7800566 0.5660931 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3930207530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000134 -0.000012 -0.000107 Rot= 1.000000 -0.000009 0.000007 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193161639690 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.61D-05 Max=9.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=2.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.55D-06 Max=3.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.80D-07 Max=4.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.53D-07 Max=9.43D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=1.70D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004417809 0.008885540 -0.002198898 2 6 0.004155171 0.003902200 -0.001036122 3 6 0.017449774 -0.009399006 -0.003800269 4 6 0.001814417 -0.005525511 0.005767825 5 1 0.000426494 0.001443287 -0.001131743 6 1 0.001285725 0.000463570 0.000041147 7 1 0.001810052 -0.000838714 -0.000625246 8 1 -0.000762719 -0.001602467 0.001329524 9 6 -0.004933718 0.000909349 0.001268657 10 6 0.003787688 -0.003485203 -0.000891283 11 8 -0.005323872 0.000753307 0.002132684 12 8 -0.005282350 0.001129789 0.000645204 13 8 -0.002577889 -0.001596882 0.001594155 14 8 -0.007910274 0.002853611 -0.000625643 15 6 -0.004902618 0.003158265 -0.002250892 16 1 -0.000428548 0.000311920 -0.000248170 17 1 -0.000283611 0.000185383 -0.000177967 18 1 -0.000441218 0.000308332 -0.000235269 19 6 -0.001863148 -0.001466364 0.000414834 20 1 -0.000150896 -0.000189908 0.000031054 21 1 -0.000141045 -0.000112406 0.000012241 22 1 -0.000145223 -0.000088090 -0.000015827 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449774 RMS 0.003634295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 33 Maximum DWI gradient std dev = 0.001917650 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17333 NET REACTION COORDINATE UP TO THIS POINT = 3.29522 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542466 2.173928 0.126386 2 6 0 0.396575 0.951841 -0.763065 3 6 0 -1.191449 1.182472 -0.504343 4 6 0 -0.767999 2.467210 0.184174 5 1 0 1.448309 2.574421 0.523366 6 1 0 0.593384 1.171066 -1.841398 7 1 0 -1.816742 1.287974 -1.408315 8 1 0 -1.367229 3.264893 0.554481 9 6 0 1.258342 -0.259557 -0.441542 10 6 0 -1.622249 0.041954 0.372547 11 8 0 -1.371924 -0.185340 1.529024 12 8 0 1.058181 -1.427511 -0.677839 13 8 0 -2.217708 -0.871522 -0.467276 14 8 0 2.486305 0.131347 0.075696 15 6 0 3.417902 -0.935237 0.443001 16 1 0 4.341277 -0.379409 0.635904 17 1 0 3.042471 -1.432338 1.342533 18 1 0 3.526864 -1.646700 -0.381347 19 6 0 -2.230395 -2.248066 -0.001670 20 1 0 -2.556829 -2.299761 1.041802 21 1 0 -2.938989 -2.731565 -0.680353 22 1 0 -1.212663 -2.644452 -0.121257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518520 0.000000 3 C 2.094580 1.625407 0.000000 4 C 1.344126 2.133035 1.517866 0.000000 5 H 1.067024 2.322459 3.156269 2.244676 0.000000 6 H 2.209184 1.117853 2.230129 2.763385 2.879655 7 H 2.950608 2.329830 1.104214 2.241982 4.005858 8 H 2.240626 3.193296 2.342750 1.064190 2.899133 9 C 2.599397 1.521020 2.843390 3.454394 2.999761 10 C 3.048261 2.488606 1.501768 2.578196 3.983022 11 O 3.346405 3.110376 2.457247 3.034695 4.072020 12 O 3.726003 2.471093 3.450065 4.387124 4.196493 13 O 4.152802 3.201034 2.296405 3.697726 5.127922 14 O 2.820145 2.396603 3.868745 4.007309 2.691925 15 C 4.246796 3.760861 5.160259 5.400501 4.025352 16 H 4.605442 4.392039 5.860946 5.866174 4.136065 17 H 4.553481 4.137465 5.307943 5.573864 4.389362 18 H 4.874589 4.086176 5.502893 5.974105 4.791322 19 C 5.221033 4.209525 3.619486 4.940341 6.088096 20 H 5.518832 4.749005 4.047317 5.163279 6.329894 21 H 6.069202 4.969940 4.290054 5.699813 6.989336 22 H 5.134061 3.991852 3.846109 5.140049 5.893466 6 7 8 9 10 6 H 0.000000 7 H 2.451517 0.000000 8 H 3.737425 2.821850 0.000000 9 C 2.109134 3.575702 4.506376 0.000000 10 C 3.329486 2.182170 3.238127 3.008563 0.000000 11 O 4.130619 3.316094 3.585228 3.287391 1.204891 12 O 2.884876 4.021522 5.424009 1.208312 3.232235 13 O 3.736658 2.389509 4.344794 3.529601 1.376341 14 O 2.887805 4.696413 4.989796 1.388609 4.120234 15 C 4.199154 5.980931 6.367966 2.429539 5.134490 16 H 4.752651 6.699268 6.773079 3.267987 5.984191 17 H 4.786769 6.211217 6.490797 2.782348 4.987386 18 H 4.321674 6.182322 6.996546 2.659697 5.471131 19 C 4.800916 3.827968 5.607769 4.039671 2.398765 20 H 5.503028 4.407113 5.711217 4.573650 2.608634 21 H 5.390381 4.236279 6.320818 4.877032 3.245737 22 H 4.558384 4.181555 5.949862 3.449083 2.761952 11 12 13 14 15 11 O 0.000000 12 O 3.509792 0.000000 13 O 2.274074 3.329401 0.000000 14 O 4.135019 2.244413 4.840280 0.000000 15 C 4.968322 2.658364 5.709007 1.463006 0.000000 16 H 5.785844 3.688245 6.669292 2.003902 1.094887 17 H 4.590933 2.831843 5.591011 2.087895 1.094173 18 H 5.457400 2.496067 5.797275 2.110237 1.094350 19 C 2.708290 3.456190 1.453211 5.283451 5.815884 20 H 2.472278 4.097106 2.105275 5.681272 6.157751 21 H 3.717566 4.204513 2.006341 6.180751 6.700654 22 H 2.965808 2.635803 2.067154 4.628845 4.968091 16 17 18 19 20 16 H 0.000000 17 H 1.815180 0.000000 18 H 1.817717 1.803427 0.000000 19 C 6.861869 5.502310 5.801020 0.000000 20 H 7.171915 5.674066 6.281971 1.094561 0.000000 21 H 7.763210 6.446543 6.563047 1.093841 1.816127 22 H 6.045656 4.660265 4.850389 1.098727 1.810608 21 22 21 H 0.000000 22 H 1.816694 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2815101 0.7811918 0.5668741 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5241607406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000104 -0.000005 -0.000101 Rot= 1.000000 -0.000011 0.000003 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194666987652 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.48D-05 Max=9.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.48D-06 Max=3.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.68D-07 Max=4.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.51D-07 Max=9.29D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.74D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004194348 0.008027584 -0.002323695 2 6 0.005402988 0.003999627 -0.001305210 3 6 0.014510031 -0.008071339 -0.002890570 4 6 0.001808916 -0.005672156 0.005170550 5 1 0.000336764 0.001373984 -0.000999985 6 1 0.001147701 0.000432377 -0.000001622 7 1 0.001483105 -0.000712759 -0.000475993 8 1 -0.000617674 -0.001488842 0.001192024 9 6 -0.003894186 0.000831471 0.000882914 10 6 0.003877866 -0.003476648 -0.000964726 11 8 -0.005188455 0.000732403 0.001939188 12 8 -0.005544616 0.001178115 0.000772482 13 8 -0.002387366 -0.001710719 0.001438436 14 8 -0.007093370 0.002683590 -0.000222750 15 6 -0.004544909 0.003024330 -0.002066338 16 1 -0.000385124 0.000277427 -0.000227878 17 1 -0.000260656 0.000169996 -0.000166474 18 1 -0.000421643 0.000298643 -0.000224016 19 6 -0.001944673 -0.001501699 0.000431847 20 1 -0.000161637 -0.000175866 0.000032517 21 1 -0.000156862 -0.000106766 0.000016349 22 1 -0.000160550 -0.000112753 -0.000007047 ------------------------------------------------------------------- Cartesian Forces: Max 0.014510031 RMS 0.003280000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000218 at pt 33 Maximum DWI gradient std dev = 0.001873472 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17334 NET REACTION COORDINATE UP TO THIS POINT = 3.46857 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546478 2.181365 0.124056 2 6 0 0.402183 0.955778 -0.764469 3 6 0 -1.178446 1.175144 -0.506813 4 6 0 -0.766243 2.461649 0.188975 5 1 0 1.452037 2.590070 0.512483 6 1 0 0.606035 1.175999 -1.841779 7 1 0 -1.801109 1.280368 -1.413133 8 1 0 -1.373962 3.248651 0.567878 9 6 0 1.254989 -0.258752 -0.440867 10 6 0 -1.618467 0.038572 0.371573 11 8 0 -1.375665 -0.184825 1.530391 12 8 0 1.054033 -1.426617 -0.677222 13 8 0 -2.219376 -0.872823 -0.466279 14 8 0 2.481411 0.133248 0.075675 15 6 0 3.413662 -0.932369 0.441083 16 1 0 4.337068 -0.376385 0.633383 17 1 0 3.039595 -1.430465 1.340682 18 1 0 3.522109 -1.643306 -0.383874 19 6 0 -2.232340 -2.249554 -0.001239 20 1 0 -2.558778 -2.301726 1.042190 21 1 0 -2.940914 -2.732774 -0.680136 22 1 0 -1.214628 -2.645917 -0.121285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520645 0.000000 3 C 2.094240 1.616445 0.000000 4 C 1.343878 2.131178 1.519582 0.000000 5 H 1.066749 2.324588 3.156013 2.245421 0.000000 6 H 2.208804 1.118325 2.228566 2.767671 2.873650 7 H 2.947186 2.319615 1.104625 2.243462 4.000784 8 H 2.241464 3.191724 2.343634 1.064078 2.902252 9 C 2.602941 1.518908 2.825246 3.447123 3.010563 10 C 3.056110 2.492966 1.502323 2.575058 3.994745 11 O 3.357271 3.118990 2.457358 3.028963 4.090486 12 O 3.730575 2.471503 3.432515 4.379761 4.208037 13 O 4.162512 3.210182 2.297683 3.695897 5.140902 14 O 2.817994 2.388637 3.849596 3.997692 2.699330 15 C 4.244597 3.753328 5.140776 5.390225 4.032450 16 H 4.601095 4.383146 5.841933 5.856254 4.139791 17 H 4.554243 4.133009 5.290964 5.564115 4.401245 18 H 4.872421 4.078484 5.482152 5.963956 4.796887 19 C 5.231690 4.218695 3.618681 4.937718 6.104138 20 H 5.530252 4.758428 4.048870 5.160513 6.347983 21 H 6.079259 4.978838 4.290473 5.697945 7.003786 22 H 5.144351 3.999997 3.840631 5.136589 5.910019 6 7 8 9 10 6 H 0.000000 7 H 2.447237 0.000000 8 H 3.744692 2.825065 0.000000 9 C 2.107655 3.557236 4.497869 0.000000 10 C 3.337824 2.181877 3.225356 3.000868 0.000000 11 O 4.141317 3.315437 3.565837 3.288109 1.204873 12 O 2.886261 4.002645 5.413276 1.208368 3.223198 13 O 3.751349 2.389082 4.332523 3.528306 1.376129 14 O 2.877671 4.676794 4.981154 1.387295 4.111631 15 C 4.188013 5.960550 6.357543 2.427234 5.125415 16 H 4.738874 6.679092 6.764690 3.266046 5.975711 17 H 4.779532 6.193910 6.478490 2.780584 4.979436 18 H 4.310158 6.159861 6.986313 2.657079 5.461221 19 C 4.814393 3.826193 5.593833 4.039558 2.398198 20 H 5.516148 4.408409 5.695212 4.573622 2.609772 21 H 5.404514 4.235770 6.307957 4.876847 3.245816 22 H 4.569678 4.174751 5.936857 3.449594 2.759072 11 12 13 14 15 11 O 0.000000 12 O 3.509848 0.000000 13 O 2.274177 3.326619 0.000000 14 O 4.134537 2.244423 4.837694 0.000000 15 C 4.968205 2.657581 5.705959 1.462244 0.000000 16 H 5.785899 3.687680 6.666533 2.003554 1.094886 17 H 4.591527 2.830973 5.588636 2.087346 1.094214 18 H 5.457084 2.494876 5.793538 2.109593 1.094415 19 C 2.709776 3.454624 1.453210 5.282339 5.814462 20 H 2.473735 4.095680 2.105335 5.680383 6.156826 21 H 3.718666 4.203053 2.006432 6.179558 6.699196 22 H 2.968323 2.634878 2.066979 4.628526 4.967250 16 17 18 19 20 16 H 0.000000 17 H 1.815157 0.000000 18 H 1.817706 1.803390 0.000000 19 C 6.860658 5.501360 5.798934 0.000000 20 H 7.171244 5.673620 6.280474 1.094544 0.000000 21 H 7.761889 6.445634 6.560898 1.093837 1.816105 22 H 6.044967 4.659730 4.848800 1.098751 1.810768 21 22 21 H 0.000000 22 H 1.816568 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2821164 0.7822219 0.5676137 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6453878721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000077 0.000002 -0.000093 Rot= 1.000000 -0.000013 -0.000001 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196019686806 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.43D-05 Max=8.84D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.13D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.43D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.60D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.50D-07 Max=9.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.86D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.76D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003918221 0.007185140 -0.002398367 2 6 0.005960264 0.004018841 -0.001566487 3 6 0.012084090 -0.006892410 -0.002166968 4 6 0.001813489 -0.005604853 0.004653921 5 1 0.000261901 0.001284350 -0.000885203 6 1 0.001014112 0.000406770 -0.000039586 7 1 0.001206306 -0.000595415 -0.000351097 8 1 -0.000483929 -0.001364220 0.001072265 9 6 -0.002985253 0.000815194 0.000501527 10 6 0.003826407 -0.003415274 -0.000983121 11 8 -0.004976575 0.000671581 0.001733598 12 8 -0.005701184 0.001263948 0.000901065 13 8 -0.002139683 -0.001813128 0.001273718 14 8 -0.006212624 0.002481122 0.000151725 15 6 -0.004090780 0.002813509 -0.001838943 16 1 -0.000336155 0.000240522 -0.000203717 17 1 -0.000230915 0.000150865 -0.000151023 18 1 -0.000391461 0.000282117 -0.000207622 19 6 -0.002017038 -0.001530074 0.000447637 20 1 -0.000171428 -0.000160780 0.000033915 21 1 -0.000172409 -0.000100125 0.000020704 22 1 -0.000175357 -0.000137679 0.000002059 ------------------------------------------------------------------- Cartesian Forces: Max 0.012084090 RMS 0.002964944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000123 at pt 33 Maximum DWI gradient std dev = 0.001878214 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 3.64194 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550625 2.188740 0.121407 2 6 0 0.408727 0.960127 -0.766307 3 6 0 -1.166367 1.168186 -0.508865 4 6 0 -0.764289 2.455638 0.193799 5 1 0 1.455339 2.606203 0.501749 6 1 0 0.618382 1.181160 -1.842637 7 1 0 -1.786984 1.273353 -1.417023 8 1 0 -1.379817 3.232210 0.581340 9 6 0 1.252165 -0.257838 -0.440516 10 6 0 -1.614379 0.034908 0.370486 11 8 0 -1.379627 -0.184317 1.531743 12 8 0 1.049336 -1.425532 -0.676432 13 8 0 -2.221009 -0.874347 -0.465307 14 8 0 2.476692 0.135187 0.075936 15 6 0 3.409479 -0.929444 0.439215 16 1 0 4.333037 -0.373501 0.630909 17 1 0 3.036812 -1.428647 1.338846 18 1 0 3.517269 -1.639783 -0.386443 19 6 0 -2.234579 -2.251236 -0.000742 20 1 0 -2.561066 -2.303712 1.042640 21 1 0 -2.943254 -2.734026 -0.679837 22 1 0 -1.217002 -2.647867 -0.121199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522387 0.000000 3 C 2.094477 1.609499 0.000000 4 C 1.343680 2.129396 1.520834 0.000000 5 H 1.066509 2.326570 3.156354 2.245941 0.000000 6 H 2.208456 1.118614 2.228103 2.771850 2.868343 7 H 2.944336 2.311426 1.104979 2.244650 3.996352 8 H 2.242092 3.190205 2.343993 1.064014 2.904536 9 C 2.606465 1.516893 2.808471 3.439679 3.021899 10 C 3.064030 2.498258 1.502761 2.571733 4.006490 11 O 3.368430 3.128738 2.457402 3.022929 4.109127 12 O 3.734732 2.471807 3.415376 4.371502 4.219933 13 O 4.172373 3.220468 2.299154 3.693949 5.154121 14 O 2.815827 2.380416 3.831573 3.987775 2.707471 15 C 4.242301 3.745433 5.122232 5.379531 4.040219 16 H 4.596881 4.373898 5.824030 5.846181 4.144450 17 H 4.555083 4.128528 5.274873 5.554024 4.413820 18 H 4.869956 4.070240 5.462244 5.953226 4.803003 19 C 5.242677 4.229185 3.618246 4.935003 6.120678 20 H 5.541969 4.769131 4.050485 5.157553 6.366423 21 H 6.089566 4.988991 4.291133 5.695941 7.018676 22 H 5.155205 4.009587 3.836028 5.133220 5.927455 6 7 8 9 10 6 H 0.000000 7 H 2.444470 0.000000 8 H 3.751703 2.827784 0.000000 9 C 2.106736 3.540414 4.489092 0.000000 10 C 3.346196 2.181451 3.212821 2.993409 0.000000 11 O 4.152470 3.314508 3.546255 3.289610 1.204860 12 O 2.888009 3.984616 5.401605 1.208431 3.213145 13 O 3.766204 2.388882 4.320519 3.527554 1.375970 14 O 2.868501 4.658678 4.971886 1.385878 4.102887 15 C 4.177526 5.941478 6.346410 2.424662 5.116038 16 H 4.725893 6.660391 6.755762 3.263910 5.967108 17 H 4.773021 6.177753 6.465603 2.778829 4.971247 18 H 4.299042 6.138693 6.975268 2.653939 5.450811 19 C 4.828385 3.824776 5.580108 4.040348 2.397688 20 H 5.529742 4.409596 5.679312 4.574503 2.610967 21 H 5.419044 4.235503 6.295306 4.877533 3.245933 22 H 4.581859 4.168934 5.924135 3.451230 2.756256 11 12 13 14 15 11 O 0.000000 12 O 3.509490 0.000000 13 O 2.274264 3.323182 0.000000 14 O 4.134326 2.244827 4.835339 0.000000 15 C 4.968336 2.657263 5.702946 1.461336 0.000000 16 H 5.786348 3.687629 6.663938 2.003191 1.094888 17 H 4.592440 2.830445 5.586314 2.086685 1.094266 18 H 5.456868 2.494130 5.789641 2.108818 1.094492 19 C 2.711384 3.452889 1.453212 5.281758 5.813439 20 H 2.475248 4.094071 2.105380 5.679943 6.156309 21 H 3.719816 4.201541 2.006506 6.178948 6.698209 22 H 2.971152 2.634137 2.066837 4.628999 4.967028 16 17 18 19 20 16 H 0.000000 17 H 1.815133 0.000000 18 H 1.817678 1.803341 0.000000 19 C 6.859916 5.500792 5.797102 0.000000 20 H 7.171046 5.673598 6.279270 1.094529 0.000000 21 H 7.761093 6.445176 6.559101 1.093836 1.816085 22 H 6.044944 4.659738 4.847670 1.098767 1.810931 21 22 21 H 0.000000 22 H 1.816438 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2827669 0.7831274 0.5683004 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7546418078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000053 0.000008 -0.000083 Rot= 1.000000 -0.000016 -0.000004 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197235421556 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.39D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.12D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.49D-07 Max=9.09D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.78D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003606862 0.006377468 -0.002427380 2 6 0.005985350 0.003944704 -0.001804004 3 6 0.010120798 -0.005871965 -0.001605943 4 6 0.001820342 -0.005360011 0.004216255 5 1 0.000203522 0.001176908 -0.000788160 6 1 0.000882283 0.000381640 -0.000072914 7 1 0.000978166 -0.000489692 -0.000250095 8 1 -0.000366095 -0.001235990 0.000968876 9 6 -0.002232729 0.000860615 0.000151774 10 6 0.003661063 -0.003302614 -0.000960879 11 8 -0.004704186 0.000578195 0.001519496 12 8 -0.005743693 0.001396098 0.001022554 13 8 -0.001845355 -0.001896825 0.001103442 14 8 -0.005321252 0.002253789 0.000471949 15 6 -0.003573960 0.002540729 -0.001582934 16 1 -0.000285258 0.000203818 -0.000177183 17 1 -0.000196797 0.000129379 -0.000132575 18 1 -0.000352837 0.000259804 -0.000187021 19 6 -0.002079588 -0.001547240 0.000463132 20 1 -0.000180073 -0.000144942 0.000035299 21 1 -0.000187268 -0.000092234 0.000025111 22 1 -0.000189297 -0.000161633 0.000011199 ------------------------------------------------------------------- Cartesian Forces: Max 0.010120798 RMS 0.002677689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 28 Maximum DWI gradient std dev = 0.001960352 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 3.81534 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554864 2.196006 0.118440 2 6 0 0.415825 0.964828 -0.768627 3 6 0 -1.155057 1.161579 -0.510550 4 6 0 -0.762114 2.449321 0.198690 5 1 0 1.458306 2.622544 0.491067 6 1 0 0.630245 1.186526 -1.844021 7 1 0 -1.774224 1.266969 -1.420050 8 1 0 -1.384760 3.215709 0.594953 9 6 0 1.249836 -0.256729 -0.440518 10 6 0 -1.610077 0.030989 0.369313 11 8 0 -1.383774 -0.183848 1.533058 12 8 0 1.044113 -1.424184 -0.675448 13 8 0 -2.222545 -0.876113 -0.464381 14 8 0 2.472234 0.137134 0.076488 15 6 0 3.405462 -0.926541 0.437453 16 1 0 4.329275 -0.370803 0.628545 17 1 0 3.034219 -1.426940 1.337080 18 1 0 3.512475 -1.636212 -0.388987 19 6 0 -2.237144 -2.253122 -0.000169 20 1 0 -2.563734 -2.305692 1.043161 21 1 0 -2.946073 -2.735298 -0.679440 22 1 0 -1.219842 -2.650376 -0.120971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523817 0.000000 3 C 2.095113 1.604053 0.000000 4 C 1.343517 2.127665 1.521744 0.000000 5 H 1.066299 2.328437 3.157107 2.246276 0.000000 6 H 2.208163 1.118748 2.228469 2.775964 2.863646 7 H 2.941889 2.304767 1.105289 2.245582 3.992393 8 H 2.242544 3.188718 2.344003 1.063986 2.906143 9 C 2.609852 1.515069 2.792851 3.432089 3.033401 10 C 3.072003 2.504244 1.503141 2.568362 4.018203 11 O 3.379817 3.139389 2.457400 3.016716 4.127832 12 O 3.738368 2.472005 3.398486 4.362408 4.231822 13 O 4.182295 3.231505 2.300836 3.692022 5.167411 14 O 2.813720 2.372365 3.814622 3.977706 2.716098 15 C 4.240045 3.737625 5.104635 5.368625 4.048493 16 H 4.592918 4.364756 5.807205 5.836104 4.149878 17 H 4.556097 4.124385 5.259677 5.543778 4.426913 18 H 4.867324 4.061869 5.443186 5.942142 4.809481 19 C 5.253962 4.240752 3.618229 4.932365 6.137571 20 H 5.553922 4.780863 4.052204 5.154524 6.385070 21 H 6.100076 5.000124 4.292075 5.693949 7.033854 22 H 5.166654 4.020518 3.832358 5.130166 5.945650 6 7 8 9 10 6 H 0.000000 7 H 2.442886 0.000000 8 H 3.758514 2.830107 0.000000 9 C 2.106348 3.525064 4.480081 0.000000 10 C 3.354572 2.180919 3.200644 2.986254 0.000000 11 O 4.163995 3.313331 3.526617 3.291841 1.204853 12 O 2.890096 3.967336 5.389059 1.208497 3.202152 13 O 3.781044 2.388953 4.308953 3.527270 1.375862 14 O 2.860508 4.642042 4.962140 1.384442 4.094176 15 C 4.167974 5.923761 6.334767 2.422025 5.106578 16 H 4.713987 6.643172 6.746436 3.261725 5.958569 17 H 4.767463 6.162794 6.452311 2.777277 4.963025 18 H 4.288616 6.118884 6.963634 2.650503 5.440140 19 C 4.842818 3.823793 5.566762 4.042094 2.397268 20 H 5.543727 4.410741 5.663633 4.576338 2.612205 21 H 5.433875 4.235549 6.283013 4.879144 3.246091 22 H 4.594948 4.164197 5.911912 3.454123 2.753612 11 12 13 14 15 11 O 0.000000 12 O 3.508641 0.000000 13 O 2.274319 3.319033 0.000000 14 O 4.134419 2.245585 4.833234 0.000000 15 C 4.968775 2.657474 5.700027 1.460348 0.000000 16 H 5.787230 3.688130 6.661544 2.002840 1.094894 17 H 4.593729 2.830336 5.584105 2.085964 1.094326 18 H 5.456819 2.493959 5.785662 2.107967 1.094572 19 C 2.713101 3.451056 1.453224 5.281803 5.812945 20 H 2.476797 4.092338 2.105419 5.680038 6.156317 21 H 3.720997 4.200073 2.006567 6.179024 6.697839 22 H 2.974297 2.633721 2.066725 4.630402 4.967583 16 17 18 19 20 16 H 0.000000 17 H 1.815109 0.000000 18 H 1.817634 1.803284 0.000000 19 C 6.859757 5.500735 5.795678 0.000000 20 H 7.171421 5.674122 6.278501 1.094514 0.000000 21 H 7.760950 6.445311 6.557835 1.093838 1.816066 22 H 6.045736 4.660444 4.847183 1.098776 1.811092 21 22 21 H 0.000000 22 H 1.816307 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2834449 0.7838942 0.5689269 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8508999867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000031 0.000009 -0.000071 Rot= 1.000000 -0.000017 -0.000008 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198325912626 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.36D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=9.03D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003277189 0.005613641 -0.002421402 2 6 0.005656546 0.003781742 -0.002003387 3 6 0.008520973 -0.004993538 -0.001170905 4 6 0.001821723 -0.004989709 0.003844406 5 1 0.000160409 0.001057203 -0.000707102 6 1 0.000752451 0.000353570 -0.000101963 7 1 0.000791784 -0.000396484 -0.000170101 8 1 -0.000265058 -0.001109672 0.000879163 9 6 -0.001630765 0.000952941 -0.000143310 10 6 0.003413226 -0.003145236 -0.000911637 11 8 -0.004387317 0.000460823 0.001301619 12 8 -0.005673832 0.001568255 0.001128303 13 8 -0.001516892 -0.001957346 0.000928962 14 8 -0.004459772 0.002010477 0.000721895 15 6 -0.003032763 0.002227027 -0.001314166 16 1 -0.000235714 0.000169267 -0.000149703 17 1 -0.000161261 0.000107112 -0.000112353 18 1 -0.000308835 0.000233235 -0.000163494 19 6 -0.002131452 -0.001548493 0.000478787 20 1 -0.000187447 -0.000128283 0.000036694 21 1 -0.000201072 -0.000082915 0.000029473 22 1 -0.000202121 -0.000183620 0.000020220 ------------------------------------------------------------------- Cartesian Forces: Max 0.008520973 RMS 0.002410905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 27 Maximum DWI gradient std dev = 0.002111092 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17341 NET REACTION COORDINATE UP TO THIS POINT = 3.98874 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559161 2.203127 0.115146 2 6 0 0.423166 0.969814 -0.771464 3 6 0 -1.144394 1.155299 -0.511909 4 6 0 -0.759693 2.442815 0.203691 5 1 0 1.461047 2.638837 0.480319 6 1 0 0.641438 1.192036 -1.845981 7 1 0 -1.762684 1.261238 -1.422278 8 1 0 -1.388781 3.199238 0.608822 9 6 0 1.247960 -0.255340 -0.440874 10 6 0 -1.605641 0.026847 0.368073 11 8 0 -1.388073 -0.183453 1.534310 12 8 0 1.038394 -1.422488 -0.674251 13 8 0 -2.223915 -0.878137 -0.463525 14 8 0 2.468099 0.139059 0.077322 15 6 0 3.401701 -0.923737 0.435848 16 1 0 4.325841 -0.368320 0.626345 17 1 0 3.031884 -1.425387 1.335440 18 1 0 3.507847 -1.632672 -0.391438 19 6 0 -2.240078 -2.255221 0.000494 20 1 0 -2.566828 -2.307629 1.043767 21 1 0 -2.949440 -2.736558 -0.678926 22 1 0 -1.223215 -2.653519 -0.120571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525003 0.000000 3 C 2.096005 1.599693 0.000000 4 C 1.343379 2.125986 1.522424 0.000000 5 H 1.066111 2.330193 3.158120 2.246472 0.000000 6 H 2.207961 1.118755 2.229416 2.780067 2.859487 7 H 2.939692 2.299223 1.105567 2.246306 3.988746 8 H 2.242862 3.187268 2.343810 1.063982 2.907246 9 C 2.612980 1.513465 2.778184 3.424350 3.044711 10 C 3.080022 2.510735 1.503503 2.565063 4.029847 11 O 3.391387 3.150746 2.457366 3.010430 4.146529 12 O 3.741377 2.472057 3.381702 4.352525 4.243351 13 O 4.192202 3.242959 2.302730 3.690236 5.180626 14 O 2.811735 2.364814 3.798690 3.967607 2.724968 15 C 4.237943 3.730255 5.087987 5.357683 4.057098 16 H 4.589286 4.356070 5.791416 5.826128 4.155883 17 H 4.557367 4.120854 5.245373 5.533525 4.440347 18 H 4.864641 4.053715 5.425002 5.930908 4.816134 19 C 5.265524 4.253191 3.618664 4.929946 6.154702 20 H 5.566064 4.793408 4.054050 5.151522 6.403810 21 H 6.110755 5.012008 4.293325 5.692092 7.049193 22 H 5.178749 4.032713 3.829681 5.127633 5.964509 6 7 8 9 10 6 H 0.000000 7 H 2.442154 0.000000 8 H 3.765197 2.832140 0.000000 9 C 2.106440 3.511002 4.470836 0.000000 10 C 3.362895 2.180307 3.188895 2.979440 0.000000 11 O 4.175794 3.311929 3.507011 3.294722 1.204853 12 O 2.892449 3.950692 5.375668 1.208560 3.190287 13 O 3.795661 2.389323 4.297948 3.527365 1.375795 14 O 2.853865 4.626836 4.952041 1.383047 4.085644 15 C 4.159602 5.907420 6.322781 2.419503 5.097222 16 H 4.703396 6.627401 6.736815 3.259612 5.950238 17 H 4.763043 6.149052 6.438743 2.776092 4.954939 18 H 4.279132 6.100479 6.951607 2.646994 5.429422 19 C 4.857590 3.823305 5.553908 4.044841 2.396969 20 H 5.557992 4.411897 5.648235 4.579155 2.613469 21 H 5.448878 4.235957 6.271174 4.881730 3.246292 22 H 4.608934 4.160624 5.900355 3.458405 2.751252 11 12 13 14 15 11 O 0.000000 12 O 3.507234 0.000000 13 O 2.274327 3.314119 0.000000 14 O 4.134839 2.246631 4.831376 0.000000 15 C 4.969564 2.658250 5.697236 1.459345 0.000000 16 H 5.788557 3.689191 6.659356 2.002514 1.094903 17 H 4.595429 2.830701 5.582041 2.085235 1.094387 18 H 5.456993 2.494466 5.781662 2.107094 1.094650 19 C 2.714909 3.449218 1.453250 5.282558 5.813093 20 H 2.478351 4.090561 2.105461 5.680739 6.156952 21 H 3.722181 4.198764 2.006618 6.179872 6.698211 22 H 2.977757 2.633795 2.066640 4.632867 4.969064 16 17 18 19 20 16 H 0.000000 17 H 1.815085 0.000000 18 H 1.817576 1.803224 0.000000 19 C 6.860275 5.501299 5.794810 0.000000 20 H 7.172451 5.675297 6.278301 1.094501 0.000000 21 H 7.761572 6.446168 6.557269 1.093842 1.816051 22 H 6.047482 4.661989 4.847520 1.098776 1.811248 21 22 21 H 0.000000 22 H 1.816180 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2841430 0.7845119 0.5694891 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9338689632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= 0.000011 0.000007 -0.000059 Rot= 1.000000 -0.000019 -0.000012 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199300646436 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.35D-05 Max=8.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=4.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=8.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002943658 0.004898151 -0.002391858 2 6 0.005124518 0.003547624 -0.002152816 3 6 0.007185719 -0.004231304 -0.000826998 4 6 0.001811591 -0.004546176 0.003521494 5 1 0.000129695 0.000932139 -0.000639159 6 1 0.000626779 0.000321144 -0.000126696 7 1 0.000638608 -0.000315161 -0.000107159 8 1 -0.000179486 -0.000988611 0.000800153 9 6 -0.001156819 0.001069331 -0.000369000 10 6 0.003111821 -0.002952656 -0.000846164 11 8 -0.004040149 0.000327416 0.001085842 12 8 -0.005500172 0.001761839 0.001210828 13 8 -0.001167118 -0.001992571 0.000750395 14 8 -0.003653571 0.001761882 0.000895376 15 6 -0.002502918 0.001894748 -0.001047326 16 1 -0.000189957 0.000137855 -0.000122414 17 1 -0.000127265 0.000085524 -0.000091611 18 1 -0.000262800 0.000204089 -0.000138419 19 6 -0.002171547 -0.001529678 0.000494563 20 1 -0.000193462 -0.000110534 0.000038095 21 1 -0.000213473 -0.000072166 0.000033795 22 1 -0.000213652 -0.000202885 0.000029079 ------------------------------------------------------------------- Cartesian Forces: Max 0.007185719 RMS 0.002161640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 26 Maximum DWI gradient std dev = 0.002316707 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17341 NET REACTION COORDINATE UP TO THIS POINT = 4.16215 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563490 2.210072 0.111501 2 6 0 0.430517 0.975014 -0.774838 3 6 0 -1.134305 1.149336 -0.512961 4 6 0 -0.757010 2.436216 0.208846 5 1 0 1.463664 2.654870 0.469380 6 1 0 0.651778 1.197590 -1.848567 7 1 0 -1.752263 1.256180 -1.423759 8 1 0 -1.391868 3.182862 0.623042 9 6 0 1.246495 -0.253593 -0.441562 10 6 0 -1.601144 0.022511 0.366783 11 8 0 -1.392492 -0.183168 1.535477 12 8 0 1.032223 -1.420364 -0.672828 13 8 0 -2.225046 -0.880435 -0.462771 14 8 0 2.464341 0.140940 0.078414 15 6 0 3.398259 -0.921095 0.434444 16 1 0 4.322770 -0.366072 0.624363 17 1 0 3.029846 -1.424021 1.333972 18 1 0 3.503481 -1.629238 -0.393731 19 6 0 -2.243426 -2.257532 0.001262 20 1 0 -2.570402 -2.309470 1.044474 21 1 0 -2.953436 -2.737768 -0.678271 22 1 0 -1.227198 -2.657374 -0.119962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525990 0.000000 3 C 2.097051 1.596131 0.000000 4 C 1.343255 2.124373 1.522963 0.000000 5 H 1.065944 2.331820 3.159283 2.246570 0.000000 6 H 2.207891 1.118656 2.230754 2.784210 2.855819 7 H 2.937625 2.294489 1.105821 2.246867 3.985285 8 H 2.243083 3.185867 2.343517 1.063995 2.907998 9 C 2.615726 1.512074 2.764329 3.416450 3.055509 10 C 3.088079 2.517579 1.503869 2.561929 4.041397 11 O 3.403112 3.162642 2.457301 3.004157 4.165171 12 O 3.743654 2.471901 3.364931 4.341878 4.254211 13 O 4.202018 3.254550 2.304822 3.688682 5.193638 14 O 2.809918 2.357999 3.783761 3.957576 2.733872 15 C 4.236085 3.723585 5.072317 5.346839 4.065883 16 H 4.586037 4.348092 5.776645 5.816324 4.162283 17 H 4.558945 4.118126 5.231967 5.523369 4.453964 18 H 4.862007 4.046045 5.407749 5.919696 4.822800 19 C 5.277349 4.266340 3.619575 4.927859 6.171981 20 H 5.578348 4.806583 4.056022 5.148611 6.422546 21 H 6.121571 5.024462 4.294897 5.690464 7.064589 22 H 5.191548 4.046125 3.828070 5.125802 5.983979 6 7 8 9 10 6 H 0.000000 7 H 2.441989 0.000000 8 H 3.771823 2.833970 0.000000 9 C 2.106961 3.498096 4.461342 0.000000 10 C 3.371089 2.179637 3.177623 2.972995 0.000000 11 O 4.187755 3.310323 3.487506 3.298166 1.204860 12 O 2.894959 3.934609 5.361454 1.208615 3.177624 13 O 3.809821 2.390009 4.287606 3.527744 1.375763 14 O 2.848711 4.613029 4.941687 1.381731 4.077420 15 C 4.152604 5.892480 6.310575 2.417237 5.088123 16 H 4.694316 6.613057 6.726963 3.257655 5.942230 17 H 4.759896 6.136540 6.424979 2.775385 4.947118 18 H 4.270798 6.083539 6.939351 2.643610 5.418842 19 C 4.872571 3.823362 5.541629 4.048631 2.396816 20 H 5.572396 4.413092 5.633140 4.582972 2.614739 21 H 5.463901 4.236766 6.259854 4.885343 3.246532 22 H 4.623784 4.158303 5.889613 3.464209 2.749280 11 12 13 14 15 11 O 0.000000 12 O 3.505211 0.000000 13 O 2.274275 3.308390 0.000000 14 O 4.135607 2.247887 4.829745 0.000000 15 C 4.970724 2.659595 5.694577 1.458382 0.000000 16 H 5.790319 3.690790 6.657351 2.002218 1.094915 17 H 4.597542 2.831564 5.580113 2.084544 1.094446 18 H 5.457428 2.495725 5.777672 2.106244 1.094720 19 C 2.716780 3.447481 1.453293 5.284098 5.813976 20 H 2.479862 4.088831 2.105516 5.682114 6.158297 21 H 3.723333 4.197745 2.006659 6.181573 6.699437 22 H 2.981526 2.634547 2.066575 4.636526 4.971607 16 17 18 19 20 16 H 0.000000 17 H 1.815062 0.000000 18 H 1.817508 1.803164 0.000000 19 C 6.861545 5.502568 5.794628 0.000000 20 H 7.174197 5.677200 6.278790 1.094487 0.000000 21 H 7.763051 6.447846 6.557559 1.093849 1.816040 22 H 6.050308 4.664494 4.848850 1.098767 1.811393 21 22 21 H 0.000000 22 H 1.816059 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2848615 0.7849723 0.5699840 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0036741654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000009 0.000002 -0.000045 Rot= 1.000000 -0.000020 -0.000016 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200168336819 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=8.07D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.46D-07 Max=4.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=8.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002617288 0.004235245 -0.002347110 2 6 0.004497471 0.003264084 -0.002244073 3 6 0.006040155 -0.003561867 -0.000547882 4 6 0.001786404 -0.004071850 0.003232519 5 1 0.000108064 0.000808389 -0.000581490 6 1 0.000508154 0.000284597 -0.000146661 7 1 0.000511026 -0.000244427 -0.000057467 8 1 -0.000107363 -0.000874498 0.000729193 9 6 -0.000785375 0.001185996 -0.000520467 10 6 0.002781079 -0.002735353 -0.000772088 11 8 -0.003674824 0.000184484 0.000878607 12 8 -0.005234918 0.001951956 0.001265071 13 8 -0.000808371 -0.002001921 0.000567768 14 8 -0.002916405 0.001520230 0.000993597 15 6 -0.002013094 0.001563919 -0.000794288 16 1 -0.000149454 0.000109686 -0.000096113 17 1 -0.000097339 0.000065775 -0.000071472 18 1 -0.000217855 0.000173950 -0.000113088 19 6 -0.002198724 -0.001487950 0.000510061 20 1 -0.000198044 -0.000091424 0.000039461 21 1 -0.000224127 -0.000060174 0.000038139 22 1 -0.000223748 -0.000218848 0.000037786 ------------------------------------------------------------------- Cartesian Forces: Max 0.006040155 RMS 0.001929496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 25 Maximum DWI gradient std dev = 0.002570798 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 4.33555 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567830 2.216810 0.107477 2 6 0 0.437699 0.980362 -0.778748 3 6 0 -1.124776 1.143696 -0.513710 4 6 0 -0.754050 2.429597 0.214184 5 1 0 1.466243 2.670475 0.458134 6 1 0 0.661096 1.203065 -1.851815 7 1 0 -1.742915 1.251829 -1.424518 8 1 0 -1.393999 3.166647 0.637693 9 6 0 1.245410 -0.251431 -0.442536 10 6 0 -1.596653 0.018010 0.365454 11 8 0 -1.396996 -0.183036 1.536538 12 8 0 1.025658 -1.417743 -0.671174 13 8 0 -2.225858 -0.883022 -0.462160 14 8 0 2.461009 0.142759 0.079726 15 6 0 3.395171 -0.918674 0.433279 16 1 0 4.320076 -0.364086 0.622653 17 1 0 3.028104 -1.422859 1.332715 18 1 0 3.499447 -1.625983 -0.395804 19 6 0 -2.247237 -2.260046 0.002155 20 1 0 -2.574512 -2.311140 1.045300 21 1 0 -2.958144 -2.738880 -0.677444 22 1 0 -1.231873 -2.662017 -0.119098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526804 0.000000 3 C 2.098180 1.593189 0.000000 4 C 1.343142 2.122843 1.523420 0.000000 5 H 1.065795 2.333294 3.160524 2.246605 0.000000 6 H 2.207985 1.118470 2.232350 2.788435 2.852616 7 H 2.935598 2.290369 1.106057 2.247295 3.981913 8 H 2.243233 3.184535 2.343190 1.064019 2.908507 9 C 2.617984 1.510877 2.751222 3.408376 3.065535 10 C 3.096168 2.524660 1.504248 2.559026 4.052837 11 O 3.414969 3.174926 2.457201 2.997975 4.183732 12 O 3.745113 2.471472 3.348153 4.330501 4.264150 13 O 4.211666 3.266032 2.307081 3.687426 5.206331 14 O 2.808306 2.352093 3.769867 3.947697 2.742645 15 C 4.234532 3.717794 5.057675 5.336193 4.074723 16 H 4.583207 4.341005 5.762911 5.806744 4.168932 17 H 4.560849 4.116302 5.219473 5.513367 4.467626 18 H 4.859499 4.039058 5.391518 5.908643 4.829357 19 C 5.289417 4.280063 3.620980 4.926187 6.189336 20 H 5.590720 4.820223 4.058095 5.145816 6.441191 21 H 6.132491 5.037338 4.296794 5.689129 7.079961 22 H 5.205114 4.060730 3.827614 5.124834 6.004040 6 7 8 9 10 6 H 0.000000 7 H 2.442177 0.000000 8 H 3.778454 2.835663 0.000000 9 C 2.107854 3.486282 4.451587 0.000000 10 C 3.379063 2.178922 3.166875 2.966945 0.000000 11 O 4.199757 3.308527 3.468185 3.302078 1.204874 12 O 2.897491 3.919074 5.346448 1.208656 3.164253 13 O 3.823271 2.391016 4.278024 3.528312 1.375755 14 O 2.845134 4.600627 4.931157 1.380516 4.069622 15 C 4.147119 5.878982 6.298236 2.415314 5.079398 16 H 4.686906 6.600148 6.716916 3.255901 5.934630 17 H 4.758091 6.125268 6.411054 2.775204 4.939643 18 H 4.263768 6.068148 6.926993 2.640505 5.408555 19 C 4.887611 3.824004 5.530002 4.053500 2.396829 20 H 5.586776 4.414329 5.618354 4.587795 2.615978 21 H 5.478775 4.238002 6.249110 4.890036 3.246804 22 H 4.639450 4.157340 5.879824 3.471666 2.747799 11 12 13 14 15 11 O 0.000000 12 O 3.502534 0.000000 13 O 2.274156 3.301813 0.000000 14 O 4.136743 2.249277 4.828311 0.000000 15 C 4.972244 2.661480 5.692016 1.457497 0.000000 16 H 5.792485 3.692881 6.655476 2.001947 1.094933 17 H 4.600023 2.832911 5.578271 2.083923 1.094498 18 H 5.458132 2.497764 5.773691 2.105453 1.094778 19 C 2.718678 3.445967 1.453355 5.286498 5.815661 20 H 2.481267 4.087257 2.105591 5.684226 6.160410 21 H 3.724411 4.197156 2.006688 6.184203 6.701602 22 H 2.985589 2.636182 2.066523 4.641517 4.975330 16 17 18 19 20 16 H 0.000000 17 H 1.815043 0.000000 18 H 1.817435 1.803109 0.000000 19 C 6.863620 5.504588 5.795238 0.000000 20 H 7.176698 5.679873 6.280064 1.094473 0.000000 21 H 7.765461 6.450412 6.558837 1.093859 1.816035 22 H 6.054323 4.668049 4.851322 1.098747 1.811523 21 22 21 H 0.000000 22 H 1.815948 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2856040 0.7852695 0.5704101 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0606531145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000031 -0.000006 -0.000030 Rot= 1.000000 -0.000020 -0.000020 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200937672487 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=7.95D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.44D-07 Max=4.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=8.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002305545 0.003630185 -0.002291214 2 6 0.003845678 0.002951055 -0.002273250 3 6 0.005037788 -0.002969039 -0.000316320 4 6 0.001744950 -0.003596166 0.002966667 5 1 0.000092538 0.000691367 -0.000531816 6 1 0.000399307 0.000245207 -0.000161241 7 1 0.000403516 -0.000183016 -0.000017984 8 1 -0.000046931 -0.000768062 0.000664182 9 6 -0.000495284 0.001283076 -0.000601981 10 6 0.002440564 -0.002503435 -0.000694567 11 8 -0.003302053 0.000037047 0.000686120 12 8 -0.004891742 0.002113410 0.001289180 13 8 -0.000452237 -0.001985772 0.000382092 14 8 -0.002255539 0.001297790 0.001022253 15 6 -0.001583259 0.001250471 -0.000563617 16 1 -0.000114880 0.000084349 -0.000071326 17 1 -0.000073329 0.000048673 -0.000052834 18 1 -0.000176551 0.000144183 -0.000088600 19 6 -0.002211967 -0.001422163 0.000524648 20 1 -0.000201122 -0.000070846 0.000040712 21 1 -0.000232690 -0.000047257 0.000042547 22 1 -0.000232302 -0.000231058 0.000046349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037788 RMS 0.001714996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 24 Maximum DWI gradient std dev = 0.002873093 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 4.50895 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572161 2.223314 0.103041 2 6 0 0.444568 0.985787 -0.783172 3 6 0 -1.115832 1.138402 -0.514141 4 6 0 -0.750807 2.423024 0.219723 5 1 0 1.468847 2.685530 0.446478 6 1 0 0.669240 1.208321 -1.855737 7 1 0 -1.734639 1.248233 -1.424561 8 1 0 -1.395140 3.150668 0.652822 9 6 0 1.244680 -0.248818 -0.443735 10 6 0 -1.592232 0.013378 0.364098 11 8 0 -1.401548 -0.183104 1.537473 12 8 0 1.018781 -1.414580 -0.669289 13 8 0 -2.226263 -0.885907 -0.461741 14 8 0 2.458148 0.144512 0.081207 15 6 0 3.392448 -0.916518 0.432384 16 1 0 4.317760 -0.362400 0.621273 17 1 0 3.026610 -1.421904 1.331701 18 1 0 3.495781 -1.622977 -0.397599 19 6 0 -2.251561 -2.262740 0.003194 20 1 0 -2.579220 -2.312536 1.046266 21 1 0 -2.963650 -2.739836 -0.676410 22 1 0 -1.237330 -2.667514 -0.117925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527457 0.000000 3 C 2.099349 1.590760 0.000000 4 C 1.343036 2.121408 1.523828 0.000000 5 H 1.065663 2.334590 3.161797 2.246596 0.000000 6 H 2.208267 1.118210 2.234111 2.792771 2.849861 7 H 2.933544 2.286745 1.106278 2.247605 3.978559 8 H 2.243328 3.183287 2.342868 1.064051 2.908841 9 C 2.619672 1.509849 2.738860 3.400130 3.074593 10 C 3.104281 2.531870 1.504640 2.556410 4.064158 11 O 3.426948 3.187451 2.457058 2.991961 4.202201 12 O 3.745696 2.470719 3.331421 4.318448 4.272985 13 O 4.221067 3.277178 2.309465 3.686514 5.218606 14 O 2.806926 2.347210 3.757072 3.938044 2.751165 15 C 4.233323 3.712995 5.044125 5.325817 4.083526 16 H 4.580829 4.334938 5.750260 5.797431 4.175732 17 H 4.563062 4.115410 5.207891 5.503530 4.481211 18 H 4.857175 4.032892 5.376409 5.897857 4.835717 19 C 5.301703 4.294230 3.622883 4.924990 6.206715 20 H 5.603107 4.834157 4.060216 5.143131 6.459664 21 H 6.143481 5.050507 4.299011 5.688132 7.095245 22 H 5.219510 4.076511 3.828413 5.124870 6.024701 6 7 8 9 10 6 H 0.000000 7 H 2.442569 0.000000 8 H 3.785135 2.837259 0.000000 9 C 2.109060 3.475561 4.441575 0.000000 10 C 3.386711 2.178176 3.156706 2.961319 0.000000 11 O 4.211662 3.306557 3.449157 3.306362 1.204896 12 O 2.899905 3.904143 5.330711 1.208680 3.150292 13 O 3.835746 2.392335 4.269303 3.528973 1.375761 14 O 2.843172 4.589662 4.920522 1.379411 4.062364 15 C 4.143223 5.866977 6.285825 2.413776 5.071134 16 H 4.681286 6.588711 6.706703 3.254376 5.927508 17 H 4.757629 6.115236 6.396965 2.775532 4.932544 18 H 4.258139 6.054403 6.914635 2.637782 5.398677 19 C 4.902547 3.825261 5.519099 4.059474 2.397015 20 H 5.600942 4.415584 5.603877 4.593610 2.617131 21 H 5.493328 4.239681 6.238999 4.895850 3.247096 22 H 4.655867 4.157847 5.871133 3.480893 2.746905 11 12 13 14 15 11 O 0.000000 12 O 3.499189 0.000000 13 O 2.273971 3.294371 0.000000 14 O 4.138272 2.250731 4.827034 0.000000 15 C 4.974084 2.663840 5.689490 1.456718 0.000000 16 H 5.795003 3.695389 6.653661 2.001697 1.094956 17 H 4.602776 2.834677 5.576414 2.083398 1.094543 18 H 5.459081 2.500555 5.769676 2.104746 1.094821 19 C 2.720555 3.444814 1.453435 5.289830 5.818192 20 H 2.482474 4.085960 2.105692 5.687135 6.163322 21 H 3.725361 4.197154 2.006708 6.187838 6.704766 22 H 2.989917 2.638916 2.066476 4.647978 4.980328 16 17 18 19 20 16 H 0.000000 17 H 1.815028 0.000000 18 H 1.817362 1.803061 0.000000 19 C 6.866534 5.507361 5.796712 0.000000 20 H 7.179971 5.683312 6.282187 1.094459 0.000000 21 H 7.768855 6.453888 6.561200 1.093870 1.816035 22 H 6.059619 4.672702 4.855060 1.098717 1.811636 21 22 21 H 0.000000 22 H 1.815852 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863737 0.7854009 0.5707661 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1052708600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000056 -0.000016 -0.000013 Rot= 1.000000 -0.000019 -0.000024 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201617515709 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.32D-05 Max=7.86D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.43D-07 Max=4.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=8.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002012900 0.003088266 -0.002224603 2 6 0.003212287 0.002624853 -0.002241070 3 6 0.004154937 -0.002443707 -0.000121915 4 6 0.001687698 -0.003137060 0.002717204 5 1 0.000080793 0.000584795 -0.000488445 6 1 0.000302342 0.000204752 -0.000169940 7 1 0.000312659 -0.000130046 0.000013448 8 1 0.000003016 -0.000669607 0.000603573 9 6 -0.000271390 0.001346970 -0.000624499 10 6 0.002105983 -0.002265938 -0.000617077 11 8 -0.002931766 -0.000111017 0.000513612 12 8 -0.004484909 0.002225184 0.001284595 13 8 -0.000109494 -0.001945194 0.000196074 14 8 -0.001675474 0.001104711 0.000989396 15 6 -0.001224939 0.000965966 -0.000360776 16 1 -0.000086382 0.000061352 -0.000048417 17 1 -0.000056278 0.000034698 -0.000036328 18 1 -0.000140673 0.000115892 -0.000065802 19 6 -0.002210573 -0.001332959 0.000537538 20 1 -0.000202645 -0.000048952 0.000041722 21 1 -0.000238842 -0.000033783 0.000046979 22 1 -0.000239248 -0.000239177 0.000054732 ------------------------------------------------------------------- Cartesian Forces: Max 0.004484909 RMS 0.001518677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.003226310 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17338 NET REACTION COORDINATE UP TO THIS POINT = 4.68233 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576462 2.229566 0.098168 2 6 0 0.451007 0.991217 -0.788056 3 6 0 -1.107520 1.133490 -0.514234 4 6 0 -0.747284 2.416557 0.225472 5 1 0 1.471519 2.699959 0.434319 6 1 0 0.676091 1.213216 -1.860314 7 1 0 -1.727454 1.245445 -1.423882 8 1 0 -1.395260 3.135019 0.668441 9 6 0 1.244284 -0.245748 -0.445092 10 6 0 -1.587938 0.008649 0.362729 11 8 0 -1.406105 -0.183425 1.538267 12 8 0 1.011697 -1.410867 -0.667182 13 8 0 -2.226171 -0.889089 -0.461574 14 8 0 2.455797 0.146210 0.082787 15 6 0 3.390067 -0.914663 0.431784 16 1 0 4.315803 -0.361066 0.620283 17 1 0 3.025269 -1.421144 1.330950 18 1 0 3.492483 -1.620283 -0.399063 19 6 0 -2.256448 -2.265573 0.004398 20 1 0 -2.584586 -2.313533 1.047394 21 1 0 -2.970034 -2.740571 -0.675127 22 1 0 -1.243654 -2.673922 -0.116379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527953 0.000000 3 C 2.100527 1.588782 0.000000 4 C 1.342935 2.120079 1.524204 0.000000 5 H 1.065549 2.335689 3.163071 2.246557 0.000000 6 H 2.208743 1.117892 2.235969 2.797235 2.847534 7 H 2.931409 2.283550 1.106486 2.247800 3.975167 8 H 2.243378 3.182134 2.342570 1.064088 2.909040 9 C 2.620743 1.508971 2.727281 3.391735 3.082562 10 C 3.112409 2.539103 1.505035 2.554127 4.075359 11 O 3.439038 3.200067 2.456863 2.986199 4.220583 12 O 3.745389 2.469613 3.314849 4.305812 4.280611 13 O 4.230138 3.287768 2.311921 3.685978 5.230372 14 O 2.805798 2.343413 3.745448 3.928684 2.759350 15 C 4.232475 3.709240 5.031716 5.315756 4.092228 16 H 4.578935 4.329981 5.738751 5.788429 4.182632 17 H 4.565532 4.115397 5.197192 5.493831 4.494616 18 H 4.855075 4.027632 5.362514 5.887423 4.841830 19 C 5.314174 4.308709 3.625278 4.924307 6.224072 20 H 5.615425 4.848203 4.062310 5.140524 6.477881 21 H 6.154501 5.063844 4.301534 5.687501 7.110389 22 H 5.234792 4.093442 3.830562 5.126034 6.045993 6 7 8 9 10 6 H 0.000000 7 H 2.443060 0.000000 8 H 3.791889 2.838778 0.000000 9 C 2.110515 3.465965 4.431335 0.000000 10 C 3.393925 2.177408 3.147185 2.956142 0.000000 11 O 4.223328 3.304430 3.430566 3.310916 1.204926 12 O 2.902069 3.889927 5.314358 1.208687 3.135896 13 O 3.846984 2.393949 4.261548 3.529620 1.375772 14 O 2.842797 4.580169 4.909848 1.378423 4.055747 15 C 4.140923 5.856499 6.273379 2.412621 5.063379 16 H 4.677524 6.578787 6.696355 3.253083 5.920911 17 H 4.758430 6.106404 6.382681 2.776290 4.925794 18 H 4.253944 6.042383 6.902354 2.635501 5.389288 19 C 4.917206 3.827148 5.508992 4.066554 2.397372 20 H 5.614689 4.416809 5.589706 4.600380 2.618129 21 H 5.507389 4.241811 6.229578 4.902809 3.247390 22 H 4.672962 4.159935 5.863678 3.491980 2.746682 11 12 13 14 15 11 O 0.000000 12 O 3.495195 0.000000 13 O 2.273726 3.286079 0.000000 14 O 4.140214 2.252191 4.825867 0.000000 15 C 4.976171 2.666568 5.686903 1.456060 0.000000 16 H 5.797800 3.698211 6.651815 2.001463 1.094984 17 H 4.605649 2.836743 5.574391 2.082981 1.094578 18 H 5.460218 2.504005 5.765549 2.104138 1.094849 19 C 2.722348 3.444171 1.453532 5.294157 5.821576 20 H 2.483371 4.085074 2.105821 5.690893 6.167032 21 H 3.726121 4.197899 2.006720 6.192542 6.708954 22 H 2.994465 2.642972 2.066428 4.656045 4.986667 16 17 18 19 20 16 H 0.000000 17 H 1.815018 0.000000 18 H 1.817292 1.803023 0.000000 19 C 6.870295 5.510838 5.799085 0.000000 20 H 7.184004 5.687463 6.285189 1.094448 0.000000 21 H 7.773259 6.458242 6.564707 1.093884 1.816042 22 H 6.066262 4.678453 4.860151 1.098675 1.811725 21 22 21 H 0.000000 22 H 1.815772 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2871708 0.7853689 0.5710518 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1381315428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000085 -0.000026 0.000006 Rot= 1.000000 -0.000017 -0.000029 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202216803708 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.31D-05 Max=7.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.42D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.47D-07 Max=9.02D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.78D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001741729 0.002613063 -0.002145602 2 6 0.002623285 0.002298652 -0.002152864 3 6 0.003382032 -0.001981548 0.000041456 4 6 0.001616147 -0.002704485 0.002480314 5 1 0.000071163 0.000490712 -0.000450042 6 1 0.000218558 0.000165109 -0.000172601 7 1 0.000236519 -0.000085046 0.000038278 8 1 0.000043240 -0.000579278 0.000546293 9 6 -0.000103114 0.001370801 -0.000602717 10 6 0.001789875 -0.002030579 -0.000541949 11 8 -0.002573367 -0.000256478 0.000364863 12 8 -0.004029398 0.002273120 0.001255439 13 8 0.000209991 -0.001881901 0.000014340 14 8 -0.001179271 0.000947224 0.000904408 15 6 -0.000942229 0.000718094 -0.000188583 16 1 -0.000063806 0.000040439 -0.000027662 17 1 -0.000046410 0.000024060 -0.000022321 18 1 -0.000111166 0.000089924 -0.000045267 19 6 -0.002194286 -0.001222626 0.000547788 20 1 -0.000202597 -0.000026172 0.000042311 21 1 -0.000242318 -0.000020091 0.000051276 22 1 -0.000244579 -0.000242994 0.000062840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004029398 RMS 0.001340729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 22 Maximum DWI gradient std dev = 0.003634399 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 4.85571 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580707 2.235558 0.092848 2 6 0 0.456917 0.996576 -0.793322 3 6 0 -1.099889 1.128993 -0.513961 4 6 0 -0.743489 2.410261 0.231422 5 1 0 1.474278 2.713728 0.421586 6 1 0 0.681566 1.217618 -1.865491 7 1 0 -1.721376 1.243509 -1.422472 8 1 0 -1.394343 3.119809 0.684519 9 6 0 1.244196 -0.242244 -0.446537 10 6 0 -1.583821 0.003858 0.361358 11 8 0 -1.410625 -0.184059 1.538911 12 8 0 1.004543 -1.406632 -0.664864 13 8 0 -2.225492 -0.892561 -0.461718 14 8 0 2.453983 0.147878 0.084380 15 6 0 3.387978 -0.913128 0.431496 16 1 0 4.314169 -0.360145 0.619745 17 1 0 3.023939 -1.420546 1.330474 18 1 0 3.489521 -1.617956 -0.400148 19 6 0 -2.261941 -2.268492 0.005788 20 1 0 -2.590667 -2.313982 1.048701 21 1 0 -2.977364 -2.741012 -0.673556 22 1 0 -1.250932 -2.681273 -0.114390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528299 0.000000 3 C 2.101691 1.587206 0.000000 4 C 1.342840 2.118863 1.524554 0.000000 5 H 1.065451 2.336587 3.164328 2.246497 0.000000 6 H 2.209404 1.117530 2.237872 2.801825 2.845604 7 H 2.929154 2.280738 1.106685 2.247874 3.971687 8 H 2.243390 3.181085 2.342308 1.064127 2.909128 9 C 2.621194 1.508225 2.716537 3.383238 3.089393 10 C 3.120539 2.546250 1.505425 2.552218 4.086441 11 O 3.451238 3.212620 2.456613 2.980788 4.238898 12 O 3.744236 2.468157 3.298606 4.292739 4.287002 13 O 4.238799 3.297593 2.314388 3.685839 5.241550 14 O 2.804932 2.340709 3.735051 3.919672 2.767150 15 C 4.231983 3.706517 5.020468 5.306031 4.100784 16 H 4.577558 4.326181 5.728425 5.779779 4.189623 17 H 4.568172 4.116137 5.187297 5.484205 4.507743 18 H 4.853227 4.023313 5.349895 5.877396 4.847674 19 C 5.326790 4.323359 3.628141 4.924158 6.241374 20 H 5.627573 4.862161 4.064285 5.137945 6.495762 21 H 6.165508 5.077223 4.304338 5.687249 7.125353 22 H 5.251006 4.111480 3.834136 5.128430 6.067955 6 7 8 9 10 6 H 0.000000 7 H 2.443577 0.000000 8 H 3.798721 2.840222 0.000000 9 C 2.112150 3.457532 4.420925 0.000000 10 C 3.400596 2.176627 3.138389 2.951430 0.000000 11 O 4.234610 3.302167 3.412594 3.315639 1.204965 12 O 2.903877 3.876577 5.297561 1.208676 3.121256 13 O 3.856737 2.395824 4.254853 3.530138 1.375777 14 O 2.843906 4.572158 4.899200 1.377553 4.049854 15 C 4.140156 5.847545 6.260927 2.411810 5.056142 16 H 4.675632 6.570400 6.685910 3.252014 5.914858 17 H 4.760337 6.098681 6.368147 2.777345 4.919305 18 H 4.251155 6.032129 6.890214 2.633670 5.380425 19 C 4.931418 3.829659 5.499744 4.074712 2.397885 20 H 5.627808 4.417930 5.575832 4.608037 2.618885 21 H 5.520800 4.244383 6.220896 4.910901 3.247664 22 H 4.690655 4.163689 5.857591 3.504974 2.747195 11 12 13 14 15 11 O 0.000000 12 O 3.490608 0.000000 13 O 2.273434 3.276990 0.000000 14 O 4.142589 2.253607 4.824751 0.000000 15 C 4.978404 2.669516 5.684127 1.455531 0.000000 16 H 5.800788 3.701213 6.649827 2.001248 1.095015 17 H 4.608438 2.838930 5.572005 2.082679 1.094604 18 H 5.461451 2.507957 5.761194 2.103634 1.094863 19 C 2.723980 3.444197 1.453643 5.299525 5.825790 20 H 2.483823 4.084742 2.105981 5.695539 6.171509 21 H 3.726619 4.199551 2.006729 6.198362 6.714156 22 H 2.999164 2.648565 2.066372 4.665833 4.994378 16 17 18 19 20 16 H 0.000000 17 H 1.815015 0.000000 18 H 1.817228 1.802994 0.000000 19 C 6.874879 5.514919 5.802353 0.000000 20 H 7.188758 5.692225 6.289062 1.094439 0.000000 21 H 7.778664 6.463390 6.569369 1.093898 1.816056 22 H 6.074285 4.685252 4.866641 1.098622 1.811787 21 22 21 H 0.000000 22 H 1.815710 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2879907 0.7851818 0.5712686 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1600339829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000119 -0.000035 0.000028 Rot= 1.000000 -0.000013 -0.000033 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202744331298 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=3.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.31D-05 Max=7.77D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.41D-07 Max=5.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.07D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001493201 0.002204982 -0.002051982 2 6 0.002094145 0.001983330 -0.002018073 3 6 0.002715644 -0.001580483 0.000177421 4 6 0.001532405 -0.002303890 0.002253919 5 1 0.000062530 0.000409716 -0.000415388 6 1 0.000148450 0.000128012 -0.000169513 7 1 0.000173877 -0.000047784 0.000057497 8 1 0.000074326 -0.000497145 0.000491665 9 6 0.000017683 0.001353775 -0.000552332 10 6 0.001501857 -0.001803711 -0.000470621 11 8 -0.002235477 -0.000396246 0.000242014 12 8 -0.003541414 0.002251193 0.001207437 13 8 0.000497489 -0.001798312 -0.000156878 14 8 -0.000768020 0.000826876 0.000777751 15 6 -0.000732848 0.000511283 -0.000047589 16 1 -0.000046797 0.000021696 -0.000009272 17 1 -0.000043178 0.000016750 -0.000010937 18 1 -0.000088164 0.000066889 -0.000027305 19 6 -0.002163394 -0.001094844 0.000554270 20 1 -0.000201015 -0.000003180 0.000042248 21 1 -0.000242943 -0.000006461 0.000055157 22 1 -0.000248356 -0.000242447 0.000070513 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541414 RMS 0.001180935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.004101378 at pt 36 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 5.02907 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584867 2.241294 0.087091 2 6 0 0.462223 1.001791 -0.798869 3 6 0 -1.092975 1.124944 -0.513297 4 6 0 -0.739444 2.404202 0.237553 5 1 0 1.477126 2.726837 0.408235 6 1 0 0.685632 1.221417 -1.871179 7 1 0 -1.716401 1.242449 -1.420328 8 1 0 -1.392401 3.105159 0.700978 9 6 0 1.244381 -0.238359 -0.448010 10 6 0 -1.579915 -0.000958 0.360004 11 8 0 -1.415066 -0.185069 1.539405 12 8 0 0.997478 -1.401947 -0.662349 13 8 0 -2.224145 -0.896301 -0.462233 14 8 0 2.452715 0.149553 0.085884 15 6 0 3.386106 -0.911913 0.431529 16 1 0 4.312802 -0.359693 0.619717 17 1 0 3.022441 -1.420057 1.330270 18 1 0 3.486832 -1.616037 -0.400813 19 6 0 -2.268077 -2.271425 0.007381 20 1 0 -2.597514 -2.313727 1.050200 21 1 0 -2.985692 -2.741077 -0.671664 22 1 0 -1.259237 -2.689571 -0.111885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528507 0.000000 3 C 2.102821 1.585988 0.000000 4 C 1.342750 2.117765 1.524880 0.000000 5 H 1.065369 2.337287 3.165549 2.246421 0.000000 6 H 2.210232 1.117138 2.239775 2.806524 2.844026 7 H 2.926745 2.278273 1.106875 2.247818 3.968081 8 H 2.243370 3.180145 2.342087 1.064169 2.909125 9 C 2.621063 1.507596 2.706675 3.374713 3.095111 10 C 3.128651 2.553197 1.505796 2.550721 4.097400 11 O 3.463551 3.224961 2.456311 2.975837 4.257172 12 O 3.742341 2.466393 3.282894 4.279427 4.292211 13 O 4.246976 3.306455 2.316805 3.686103 5.252071 14 O 2.804324 2.339049 3.725898 3.911051 2.774540 15 C 4.231819 3.704758 5.010354 5.296641 4.109166 16 H 4.576716 4.323539 5.719292 5.771513 4.196720 17 H 4.570859 4.117438 5.178071 5.474557 4.520496 18 H 4.851645 4.019917 5.338564 5.867814 4.853250 19 C 5.339502 4.338031 3.631431 4.924549 6.258582 20 H 5.639446 4.875829 4.066033 5.135336 6.513225 21 H 6.176457 5.090516 4.307386 5.687372 7.140098 22 H 5.268182 4.130559 3.839179 5.132135 6.090622 6 7 8 9 10 6 H 0.000000 7 H 2.444068 0.000000 8 H 3.805613 2.841584 0.000000 9 C 2.113896 3.450279 4.410431 0.000000 10 C 3.406623 2.175839 3.130397 2.947184 0.000000 11 O 4.245376 3.299792 3.395449 3.320440 1.205013 12 O 2.905264 3.864260 5.280548 1.208652 3.106595 13 O 3.864797 2.397916 4.249298 3.530405 1.375771 14 O 2.846325 4.565591 4.888645 1.376804 4.044736 15 C 4.140787 5.840053 6.248487 2.411275 5.049387 16 H 4.675558 6.563531 6.675413 3.251149 5.909336 17 H 4.763123 6.091909 6.353300 2.778523 4.912936 18 H 4.249688 6.023619 6.878266 2.632263 5.372080 19 C 4.945031 3.832755 5.491406 4.083883 2.398527 20 H 5.640102 4.418853 5.562246 4.616487 2.619309 21 H 5.533427 4.247361 6.212986 4.920075 3.247892 22 H 4.708870 4.169149 5.852979 3.519875 2.748482 11 12 13 14 15 11 O 0.000000 12 O 3.485525 0.000000 13 O 2.273107 3.267197 0.000000 14 O 4.145410 2.254932 4.823614 0.000000 15 C 4.980657 2.672497 5.681018 1.455129 0.000000 16 H 5.803860 3.704235 6.647574 2.001059 1.095047 17 H 4.610901 2.841009 5.569026 2.082490 1.094623 18 H 5.462666 2.512194 5.756479 2.103232 1.094865 19 C 2.725364 3.445051 1.453766 5.305956 5.830777 20 H 2.483685 4.085112 2.106171 5.701094 6.176694 21 H 3.726777 4.202261 2.006742 6.205311 6.720318 22 H 3.003926 2.655889 2.066303 4.677427 5.003456 16 17 18 19 20 16 H 0.000000 17 H 1.815018 0.000000 18 H 1.817171 1.802974 0.000000 19 C 6.880236 5.519460 5.806473 0.000000 20 H 7.194167 5.697454 6.293765 1.094437 0.000000 21 H 7.785028 6.469195 6.575153 1.093913 1.816074 22 H 6.083682 4.692999 4.874538 1.098557 1.811819 21 22 21 H 0.000000 22 H 1.815668 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888246 0.7848543 0.5714195 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1720138832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000158 -0.000041 0.000051 Rot= 1.000000 -0.000009 -0.000036 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203208526734 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.30D-05 Max=7.77D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.40D-07 Max=5.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001267921 0.001860606 -0.001942222 2 6 0.001633298 0.001687766 -0.001849164 3 6 0.002152926 -0.001238854 0.000288100 4 6 0.001438977 -0.001938623 0.002036946 5 1 0.000054221 0.000341289 -0.000383287 6 1 0.000091773 0.000094873 -0.000161425 7 1 0.000123631 -0.000018056 0.000071839 8 1 0.000096888 -0.000423209 0.000439357 9 6 0.000098442 0.001300009 -0.000487867 10 6 0.001248423 -0.001590285 -0.000403855 11 8 -0.001925263 -0.000526926 0.000145623 12 8 -0.003038700 0.002161608 0.001146610 13 8 0.000745748 -0.001697576 -0.000310466 14 8 -0.000439714 0.000740922 0.000620951 15 6 -0.000589129 0.000347155 0.000063620 16 1 -0.000034820 0.000005474 0.000006625 17 1 -0.000045391 0.000012579 -0.000002095 18 1 -0.000071109 0.000047177 -0.000011994 19 6 -0.002118762 -0.000954365 0.000555647 20 1 -0.000197998 0.000019191 0.000041271 21 1 -0.000240658 0.000006888 0.000058251 22 1 -0.000250704 -0.000237641 0.000077536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038700 RMS 0.001038768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.004630477 at pt 36 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 5.20243 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588912 2.246786 0.080933 2 6 0 0.466874 1.006795 -0.804581 3 6 0 -1.086789 1.121361 -0.512221 4 6 0 -0.735180 2.398447 0.243830 5 1 0 1.480042 2.739305 0.394271 6 1 0 0.688306 1.224543 -1.877261 7 1 0 -1.712494 1.242256 -1.417462 8 1 0 -1.389476 3.091190 0.717694 9 6 0 1.244798 -0.234168 -0.449467 10 6 0 -1.576237 -0.005764 0.358686 11 8 0 -1.419395 -0.186517 1.539755 12 8 0 0.990679 -1.396925 -0.659652 13 8 0 -2.222064 -0.900275 -0.463166 14 8 0 2.451977 0.151284 0.087185 15 6 0 3.384353 -0.910997 0.431882 16 1 0 4.311627 -0.359750 0.620251 17 1 0 3.020576 -1.419606 1.330329 18 1 0 3.484337 -1.614550 -0.401023 19 6 0 -2.274882 -2.274289 0.009185 20 1 0 -2.605175 -2.312614 1.051893 21 1 0 -2.995041 -2.740678 -0.669437 22 1 0 -1.268630 -2.698787 -0.108796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528597 0.000000 3 C 2.103898 1.585077 0.000000 4 C 1.342667 2.116789 1.525185 0.000000 5 H 1.065302 2.337808 3.166716 2.246336 0.000000 6 H 2.211195 1.116731 2.241638 2.811297 2.842746 7 H 2.924164 2.276117 1.107061 2.247623 3.964317 8 H 2.243323 3.179318 2.341909 1.064210 2.909048 9 C 2.620429 1.507071 2.697721 3.366250 3.099802 10 C 3.136718 2.559838 1.506137 2.549667 4.108224 11 O 3.475978 3.236961 2.455967 2.971466 4.275429 12 O 3.739855 2.464396 3.267931 4.266113 4.296350 13 O 4.254600 3.314192 2.319109 3.686765 5.261875 14 O 2.803959 2.338329 3.717957 3.902852 2.781512 15 C 4.231933 3.703843 5.001292 5.287564 4.117343 16 H 4.576408 4.322004 5.711311 5.763645 4.203936 17 H 4.573447 4.119060 5.169328 5.464770 4.532768 18 H 4.850329 4.017386 5.328486 5.858695 4.858574 19 C 5.352251 4.352580 3.635088 4.925465 6.275656 20 H 5.650936 4.889014 4.067448 5.132635 6.530187 21 H 6.187291 5.103593 4.310624 5.687849 7.154582 22 H 5.286317 4.150593 3.845692 5.137188 6.114009 6 7 8 9 10 6 H 0.000000 7 H 2.444497 0.000000 8 H 3.812524 2.842848 0.000000 9 C 2.115683 3.444186 4.399963 0.000000 10 C 3.411930 2.175045 3.123282 2.943386 0.000000 11 O 4.255524 3.297337 3.379355 3.325237 1.205071 12 O 2.906217 3.853141 5.263592 1.208618 3.092151 13 O 3.871016 2.400163 4.244929 3.530300 1.375748 14 O 2.849819 4.560373 4.878253 1.376173 4.040407 15 C 4.142625 5.833902 6.236075 2.410927 5.043041 16 H 4.677179 6.558104 6.664913 3.250463 5.904292 17 H 4.766513 6.085870 6.338072 2.779627 4.906498 18 H 4.249414 6.016771 6.866554 2.631223 5.364211 19 C 4.957922 3.836364 5.484003 4.093972 2.399262 20 H 5.651410 4.419468 5.548937 4.625615 2.619314 21 H 5.545165 4.250674 6.205856 4.930234 3.248044 22 H 4.727534 4.176295 5.849916 3.536626 2.750551 11 12 13 14 15 11 O 0.000000 12 O 3.480077 0.000000 13 O 2.272757 3.256836 0.000000 14 O 4.148685 2.256128 4.822378 0.000000 15 C 4.982795 2.675304 5.677424 1.454847 0.000000 16 H 5.806902 3.707099 6.644929 2.000903 1.095077 17 H 4.612776 2.842714 5.565213 2.082404 1.094635 18 H 5.463742 2.516462 5.751266 2.102923 1.094858 19 C 2.726407 3.446883 1.453898 5.313444 5.836453 20 H 2.482815 4.086323 2.106391 5.707560 6.182507 21 H 3.726516 4.206153 2.006769 6.213367 6.727355 22 H 3.008646 2.665101 2.066218 4.690867 5.013859 16 17 18 19 20 16 H 0.000000 17 H 1.815027 0.000000 18 H 1.817122 1.802958 0.000000 19 C 6.886289 5.524290 5.811379 0.000000 20 H 7.200149 5.702986 6.299239 1.094441 0.000000 21 H 7.792272 6.475487 6.581986 1.093926 1.816098 22 H 6.094413 4.701560 4.883816 1.098482 1.811817 21 22 21 H 0.000000 22 H 1.815645 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2896615 0.7844062 0.5715097 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1753354165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000202 -0.000044 0.000075 Rot= 1.000000 -0.000004 -0.000039 0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203617282054 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.30D-05 Max=7.79D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.39D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.19D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001066277 0.001573033 -0.001816304 2 6 0.001243760 0.001418496 -0.001660024 3 6 0.001688689 -0.000954320 0.000374682 4 6 0.001338532 -0.001611197 0.001829053 5 1 0.000045952 0.000284137 -0.000352651 6 1 0.000047644 0.000066653 -0.000149451 7 1 0.000084499 0.000004471 0.000081903 8 1 0.000111701 -0.000357370 0.000389362 9 6 0.000146765 0.001216929 -0.000421184 10 6 0.001032764 -0.001393838 -0.000341766 11 8 -0.001647694 -0.000644523 0.000074698 12 8 -0.002540084 0.002014067 0.001078149 13 8 0.000949249 -0.001583556 -0.000439529 14 8 -0.000188535 0.000683499 0.000446360 15 6 -0.000499204 0.000224843 0.000148096 16 1 -0.000027159 -0.000007783 0.000020005 17 1 -0.000051400 0.000011213 0.000004439 18 1 -0.000058937 0.000030976 0.000000778 19 6 -0.002061800 -0.000806687 0.000550455 20 1 -0.000193700 0.000040039 0.000039127 21 1 -0.000235536 0.000019768 0.000060149 22 1 -0.000251784 -0.000228850 0.000083653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540084 RMS 0.000913512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.005225165 at pt 36 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 5.37579 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592809 2.252047 0.074441 2 6 0 0.470849 1.011532 -0.810343 3 6 0 -1.081318 1.118246 -0.510722 4 6 0 -0.730738 2.393056 0.250203 5 1 0 1.482991 2.751156 0.379756 6 1 0 0.689658 1.226972 -1.883600 7 1 0 -1.709587 1.242879 -1.413902 8 1 0 -1.385652 3.078015 0.734504 9 6 0 1.245400 -0.229765 -0.450883 10 6 0 -1.572788 -0.010529 0.357425 11 8 0 -1.423586 -0.188457 1.539980 12 8 0 0.984320 -1.391704 -0.656791 13 8 0 -2.219210 -0.904438 -0.464544 14 8 0 2.451737 0.153120 0.088168 15 6 0 3.382619 -0.910335 0.432549 16 1 0 4.310557 -0.360318 0.621387 17 1 0 3.018148 -1.419102 1.330637 18 1 0 3.481957 -1.613494 -0.400751 19 6 0 -2.282372 -2.276992 0.011201 20 1 0 -2.613686 -2.310510 1.053765 21 1 0 -3.005405 -2.739721 -0.666887 22 1 0 -1.279152 -2.708853 -0.105068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528593 0.000000 3 C 2.104904 1.584419 0.000000 4 C 1.342591 2.115934 1.525468 0.000000 5 H 1.065247 2.338174 3.167811 2.246244 0.000000 6 H 2.212258 1.116321 2.243428 2.816095 2.841706 7 H 2.921406 2.274227 1.107244 2.247287 3.960387 8 H 2.243259 3.178600 2.341773 1.064250 2.908916 9 C 2.619396 1.506638 2.689672 3.357951 3.103595 10 C 3.144700 2.566075 1.506438 2.549071 4.118882 11 O 3.488511 3.248518 2.455605 2.967789 4.293674 12 O 3.736965 2.462270 3.253928 4.253054 4.299581 13 O 4.261614 3.320683 2.321245 3.687801 5.270911 14 O 2.803801 2.338399 3.711148 3.895089 2.788062 15 C 4.232251 3.703614 4.993159 5.278764 4.125275 16 H 4.576599 4.321479 5.704396 5.756170 4.211269 17 H 4.575766 4.120741 5.160848 5.454725 4.544440 18 H 4.849267 4.015631 5.319584 5.850041 4.863664 19 C 5.364966 4.366869 3.639035 4.926869 6.292540 20 H 5.661944 4.901552 4.068432 5.129789 6.546565 21 H 6.197940 5.116329 4.313979 5.688635 7.168744 22 H 5.305374 4.171472 3.853619 5.143583 6.138093 6 7 8 9 10 6 H 0.000000 7 H 2.444840 0.000000 8 H 3.819390 2.843995 0.000000 9 C 2.117454 3.439191 4.389646 0.000000 10 C 3.416469 2.174246 3.117099 2.940003 0.000000 11 O 4.264989 3.294835 3.364531 3.329974 1.205137 12 O 2.906777 3.843355 5.246986 1.208579 3.078162 13 O 3.875324 2.402491 4.241752 3.529716 1.375706 14 O 2.854111 4.556359 4.868092 1.375655 4.036841 15 C 4.145440 5.828917 6.223706 2.410670 5.036999 16 H 4.680316 6.553989 6.654452 3.249922 5.899642 17 H 4.770209 6.080305 6.322411 2.780462 4.899787 18 H 4.250179 6.011445 6.855120 2.630476 5.356751 19 C 4.970009 3.840376 5.477533 4.104855 2.400049 20 H 5.661622 4.419655 5.535901 4.635300 2.618830 21 H 5.555946 4.254207 6.199480 4.941243 3.248092 22 H 4.746589 4.185034 5.848424 3.555113 2.753376 11 12 13 14 15 11 O 0.000000 12 O 3.474423 0.000000 13 O 2.272391 3.246073 0.000000 14 O 4.152416 2.257158 4.820961 0.000000 15 C 4.984688 2.677726 5.673209 1.454674 0.000000 16 H 5.809797 3.709630 6.641775 2.000788 1.095102 17 H 4.613817 2.843778 5.560348 2.082410 1.094643 18 H 5.464569 2.520504 5.745445 2.102693 1.094846 19 C 2.727023 3.449815 1.454038 5.321951 5.842723 20 H 2.481099 4.088502 2.106635 5.714924 6.188866 21 H 3.725770 4.211313 2.006816 6.222463 6.735152 22 H 3.013210 2.676301 2.066119 4.706142 5.025516 16 17 18 19 20 16 H 0.000000 17 H 1.815043 0.000000 18 H 1.817083 1.802945 0.000000 19 C 6.892944 5.529231 5.816995 0.000000 20 H 7.206617 5.708661 6.305419 1.094455 0.000000 21 H 7.800290 6.482077 6.589772 1.093937 1.816125 22 H 6.106407 4.710785 4.894426 1.098395 1.811780 21 22 21 H 0.000000 22 H 1.815639 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2904922 0.7838595 0.5715460 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1714214199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000251 -0.000043 0.000100 Rot= 1.000000 0.000002 -0.000041 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203977848868 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.29D-05 Max=7.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.37D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.26D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888482 0.001333005 -0.001676087 2 6 0.000924061 0.001179365 -0.001464152 3 6 0.001314598 -0.000723486 0.000437968 4 6 0.001233759 -0.001323567 0.001630605 5 1 0.000037765 0.000236559 -0.000322634 6 1 0.000014695 0.000043795 -0.000134916 7 1 0.000054972 0.000020349 0.000088204 8 1 0.000119709 -0.000299442 0.000341949 9 6 0.000170566 0.001113649 -0.000360623 10 6 0.000854741 -0.001216513 -0.000284149 11 8 -0.001405012 -0.000744471 0.000026941 12 8 -0.002064185 0.001823844 0.001005692 13 8 0.001104389 -0.001460626 -0.000538472 14 8 -0.000005105 0.000647095 0.000266490 15 6 -0.000448658 0.000141363 0.000210003 16 1 -0.000022935 -0.000017702 0.000030955 17 1 -0.000059347 0.000012208 0.000008993 18 1 -0.000050304 0.000018286 0.000011254 19 6 -0.001994344 -0.000657672 0.000537284 20 1 -0.000188323 0.000058500 0.000035630 21 1 -0.000227779 0.000031974 0.000060476 22 1 -0.000251747 -0.000216513 0.000088587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064185 RMS 0.000804277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.005889565 at pt 36 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.54914 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596530 2.257082 0.067707 2 6 0 0.474158 1.015957 -0.816045 3 6 0 -1.076521 1.115581 -0.508808 4 6 0 -0.726165 2.388073 0.256610 5 1 0 1.485929 2.762406 0.364815 6 1 0 0.689804 1.228725 -1.890058 7 1 0 -1.707587 1.244224 -1.409699 8 1 0 -1.381041 3.065726 0.751215 9 6 0 1.246142 -0.225251 -0.452254 10 6 0 -1.569552 -0.015223 0.356249 11 8 0 -1.427623 -0.190926 1.540106 12 8 0 0.978559 -1.386436 -0.653785 13 8 0 -2.215577 -0.908733 -0.466365 14 8 0 2.451945 0.155106 0.088724 15 6 0 3.380812 -0.909862 0.433522 16 1 0 4.309503 -0.361358 0.623158 17 1 0 3.014996 -1.418442 1.331176 18 1 0 3.479637 -1.612842 -0.399972 19 6 0 -2.290548 -2.279441 0.013409 20 1 0 -2.623076 -2.307323 1.055778 21 1 0 -3.016745 -2.738118 -0.664064 22 1 0 -1.290822 -2.719664 -0.100664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528523 0.000000 3 C 2.105824 1.583958 0.000000 4 C 1.342522 2.115199 1.525729 0.000000 5 H 1.065202 2.338417 3.168817 2.246151 0.000000 6 H 2.213382 1.115919 2.245118 2.820857 2.840853 7 H 2.918487 2.272563 1.107429 2.246812 3.956302 8 H 2.243184 3.177989 2.341677 1.064288 2.908750 9 C 2.618078 1.506287 2.682498 3.349918 3.106637 10 C 3.152545 2.571839 1.506692 2.548934 4.129317 11 O 3.501128 3.259568 2.455256 2.964902 4.311875 12 O 3.733861 2.460130 3.241059 4.240498 4.302076 13 O 4.267970 3.325865 2.323166 3.689169 5.279135 14 O 2.803803 2.339084 3.705352 3.887765 2.794177 15 C 4.232680 3.703895 4.985802 5.270193 4.132899 16 H 4.577217 4.321826 5.698417 5.749059 4.218674 17 H 4.577642 4.122222 5.152410 5.444312 4.555369 18 H 4.848437 4.014549 5.311753 5.841849 4.868528 19 C 5.377566 4.380781 3.643179 4.928705 6.309159 20 H 5.672384 4.913326 4.068911 5.126762 6.562279 21 H 6.208322 5.128604 4.317357 5.689660 7.182509 22 H 5.325264 4.193064 3.862850 5.151258 6.162800 6 7 8 9 10 6 H 0.000000 7 H 2.445091 0.000000 8 H 3.826132 2.845004 0.000000 9 C 2.119160 3.435197 4.379607 0.000000 10 C 3.420232 2.173438 3.111877 2.936992 0.000000 11 O 4.273749 3.292323 3.351164 3.334621 1.205211 12 O 2.907029 3.834992 5.231011 1.208539 3.064843 13 O 3.877739 2.404819 4.239725 3.528576 1.375646 14 O 2.858912 4.553368 4.858228 1.375242 4.033983 15 C 4.148988 5.824892 6.211398 2.410416 5.031148 16 H 4.684746 6.551014 6.644064 3.249495 5.895281 17 H 4.773925 6.074947 6.306287 2.780858 4.892605 18 H 4.251827 6.007468 6.844006 2.629951 5.349632 19 C 4.981256 3.844646 5.471962 4.116396 2.400846 20 H 5.670693 4.419297 5.523139 4.645432 2.617819 21 H 5.565735 4.257806 6.193798 4.952936 3.248009 22 H 4.765982 4.195197 5.848467 3.575178 2.756893 11 12 13 14 15 11 O 0.000000 12 O 3.468734 0.000000 13 O 2.272014 3.235094 0.000000 14 O 4.156597 2.257995 4.819299 0.000000 15 C 4.986225 2.679586 5.668278 1.454591 0.000000 16 H 5.812439 3.711679 6.638023 2.000719 1.095119 17 H 4.613817 2.843971 5.554265 2.082491 1.094650 18 H 5.465066 2.524098 5.738958 2.102526 1.094833 19 C 2.727149 3.453935 1.454183 5.331410 5.849493 20 H 2.478471 4.091749 2.106901 5.723163 6.195706 21 H 3.724494 4.217772 2.006889 6.232496 6.743586 22 H 3.017508 2.689522 2.066006 4.723185 5.038343 16 17 18 19 20 16 H 0.000000 17 H 1.815066 0.000000 18 H 1.817054 1.802930 0.000000 19 C 6.900109 5.534133 5.823253 0.000000 20 H 7.213500 5.714351 6.312259 1.094479 0.000000 21 H 7.808959 6.488793 6.598407 1.093945 1.816153 22 H 6.119572 4.720531 4.906314 1.098299 1.811707 21 22 21 H 0.000000 22 H 1.815647 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2913127 0.7832344 0.5715363 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1617310068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000302 -0.000036 0.000126 Rot= 1.000000 0.000009 -0.000042 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204296767998 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.28D-05 Max=7.89D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.36D-07 Max=5.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000734421 0.001130578 -0.001525179 2 6 0.000669212 0.000971507 -0.001273030 3 6 0.001019710 -0.000541826 0.000478901 4 6 0.001127217 -0.001076895 0.001442647 5 1 0.000029933 0.000196791 -0.000292761 6 1 -0.000008741 0.000026226 -0.000119170 7 1 0.000033416 0.000030354 0.000091216 8 1 0.000122002 -0.000249156 0.000297573 9 6 0.000177616 0.000999326 -0.000310821 10 6 0.000711358 -0.001059165 -0.000230764 11 8 -0.001196689 -0.000822109 -0.000000997 12 8 -0.001627414 0.001609040 0.000931198 13 8 0.001209520 -0.001333331 -0.000603927 14 8 0.000122344 0.000623920 0.000092996 15 6 -0.000422501 0.000092085 0.000253957 16 1 -0.000021185 -0.000024095 0.000039642 17 1 -0.000067428 0.000015047 0.000011940 18 1 -0.000043829 0.000008940 0.000019747 19 6 -0.001918471 -0.000513122 0.000515068 20 1 -0.000182101 0.000073844 0.000030726 21 1 -0.000217703 0.000043253 0.000058961 22 1 -0.000250687 -0.000201210 0.000092076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918471 RMS 0.000709886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.006630712 at pt 36 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.72249 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600055 2.261881 0.060841 2 6 0 0.476836 1.020041 -0.821600 3 6 0 -1.072338 1.113328 -0.506507 4 6 0 -0.721515 2.383519 0.262982 5 1 0 1.488812 2.773046 0.349630 6 1 0 0.688892 1.229866 -1.896506 7 1 0 -1.706381 1.246162 -1.404927 8 1 0 -1.375780 3.054378 0.767627 9 6 0 1.246985 -0.220724 -0.453596 10 6 0 -1.566501 -0.019826 0.355184 11 8 0 -1.431498 -0.193933 1.540168 12 8 0 0.973517 -1.381264 -0.650662 13 8 0 -2.211202 -0.913099 -0.468597 14 8 0 2.452544 0.157278 0.088765 15 6 0 3.378869 -0.909491 0.434788 16 1 0 4.308388 -0.362780 0.625581 17 1 0 3.011020 -1.417518 1.331934 18 1 0 3.477356 -1.612544 -0.398669 19 6 0 -2.299399 -2.281554 0.015775 20 1 0 -2.633366 -2.303017 1.057873 21 1 0 -3.028985 -2.735788 -0.661056 22 1 0 -1.303629 -2.731080 -0.095578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528415 0.000000 3 C 2.106645 1.583643 0.000000 4 C 1.342461 2.114577 1.525967 0.000000 5 H 1.065166 2.338569 3.169720 2.246060 0.000000 6 H 2.214533 1.115534 2.246689 2.825518 2.840141 7 H 2.915442 2.271087 1.107616 2.246211 3.952101 8 H 2.243105 3.177477 2.341617 1.064322 2.908567 9 C 2.616580 1.506006 2.676145 3.342238 3.109069 10 C 3.160188 2.577085 1.506900 2.549230 4.139457 11 O 3.513778 3.270079 2.454955 2.962860 4.329961 12 O 3.730713 2.458084 3.229441 4.228649 4.303999 13 O 4.273636 3.329743 2.324834 3.690808 5.286517 14 O 2.803899 2.340202 3.700428 3.880869 2.799834 15 C 4.233113 3.704511 4.979064 5.261804 4.140127 16 H 4.578156 4.322883 5.693218 5.742261 4.226058 17 H 4.578909 4.123286 5.143817 5.433448 4.565399 18 H 4.847802 4.014037 5.304877 5.834108 4.873157 19 C 5.389960 4.394225 3.647421 4.930897 6.325424 20 H 5.682198 4.924275 4.068845 5.123539 6.577262 21 H 6.218340 5.140312 4.320653 5.690832 7.195779 22 H 5.345852 4.215219 3.873219 5.160092 6.188000 6 7 8 9 10 6 H 0.000000 7 H 2.445250 0.000000 8 H 3.832665 2.845862 0.000000 9 C 2.120771 3.432077 4.369963 0.000000 10 C 3.423249 2.172621 3.107606 2.934312 0.000000 11 O 4.281820 3.289836 3.339379 3.339174 1.205291 12 O 2.907085 3.828072 5.215905 1.208501 3.052364 13 O 3.878372 2.407065 4.238756 3.526849 1.375570 14 O 2.863951 4.551202 4.848722 1.374923 4.031757 15 C 4.153042 5.821611 6.199172 2.410095 5.025388 16 H 4.690223 6.548977 6.633771 3.249152 5.891099 17 H 4.777420 6.069552 6.289699 2.780692 4.884800 18 H 4.254214 6.004655 6.833252 2.629588 5.342802 19 C 4.991671 3.849006 5.467223 4.128458 2.401615 20 H 5.678646 4.418297 5.510667 4.655922 2.616282 21 H 5.574528 4.261285 6.188719 4.965129 3.247776 22 H 4.785663 4.206549 5.849945 3.596623 2.761011 11 12 13 14 15 11 O 0.000000 12 O 3.463176 0.000000 13 O 2.271624 3.224091 0.000000 14 O 4.161213 2.258625 4.817352 0.000000 15 C 4.987336 2.680763 5.662598 1.454581 0.000000 16 H 5.814746 3.713148 6.633636 2.000697 1.095126 17 H 4.612644 2.843135 5.546887 2.082629 1.094657 18 H 5.465198 2.527093 5.731824 2.102404 1.094821 19 C 2.726755 3.459283 1.454327 5.341740 5.856693 20 H 2.474941 4.096135 2.107180 5.732251 6.202993 21 H 3.722684 4.225501 2.006989 6.243334 6.752542 22 H 3.021445 2.704720 2.065886 4.741880 5.052253 16 17 18 19 20 16 H 0.000000 17 H 1.815095 0.000000 18 H 1.817034 1.802911 0.000000 19 C 6.907706 5.538897 5.830114 0.000000 20 H 7.220758 5.719992 6.319746 1.094514 0.000000 21 H 7.818161 6.495499 6.607798 1.093949 1.816183 22 H 6.133812 4.730690 4.919431 1.098194 1.811598 21 22 21 H 0.000000 22 H 1.815665 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2921286 0.7825461 0.5714885 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1475998757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000354 -0.000024 0.000150 Rot= 1.000000 0.000016 -0.000041 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204579795304 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.27D-05 Max=7.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=3.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=5.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.42D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603386 0.000956766 -0.001368375 2 6 0.000471836 0.000793825 -0.001095059 3 6 0.000791665 -0.000403818 0.000499031 4 6 0.001021242 -0.000871063 0.001266668 5 1 0.000022812 0.000163274 -0.000262971 6 1 -0.000024423 0.000013448 -0.000103393 7 1 0.000018220 0.000035447 0.000091398 8 1 0.000119755 -0.000206177 0.000256737 9 6 0.000174843 0.000881858 -0.000273115 10 6 0.000597616 -0.000921532 -0.000181538 11 8 -0.001019904 -0.000873560 -0.000013173 12 8 -0.001241867 0.001387400 0.000855346 13 8 0.001264934 -0.001205904 -0.000635289 14 8 0.000206283 0.000606974 -0.000064433 15 6 -0.000407168 0.000071303 0.000284320 16 1 -0.000020959 -0.000027010 0.000046279 17 1 -0.000074129 0.000019177 0.000013647 18 1 -0.000038300 0.000002635 0.000026576 19 6 -0.001836260 -0.000378274 0.000483406 20 1 -0.000175273 0.000085558 0.000024536 21 1 -0.000205705 0.000053294 0.000055499 22 1 -0.000248604 -0.000183621 0.000093906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836260 RMS 0.000628729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 73 Maximum DWI gradient std dev = 0.007462458 at pt 36 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 5.89585 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603368 2.266423 0.053961 2 6 0 0.478943 1.023766 -0.826945 3 6 0 -1.068693 1.111425 -0.503865 4 6 0 -0.716838 2.379385 0.269253 5 1 0 1.491601 2.783052 0.334413 6 1 0 0.687093 1.230486 -1.902838 7 1 0 -1.705843 1.248535 -1.399676 8 1 0 -1.370020 3.043981 0.783561 9 6 0 1.247902 -0.216271 -0.454936 10 6 0 -1.563603 -0.024324 0.354257 11 8 0 -1.435209 -0.197453 1.540204 12 8 0 0.969265 -1.376309 -0.647454 13 8 0 -2.206165 -0.917475 -0.471176 14 8 0 2.453475 0.159657 0.088233 15 6 0 3.376764 -0.909124 0.436340 16 1 0 4.307157 -0.364445 0.628659 17 1 0 3.006195 -1.416224 1.332901 18 1 0 3.475142 -1.612524 -0.396825 19 6 0 -2.308906 -2.283265 0.018248 20 1 0 -2.644572 -2.297617 1.059969 21 1 0 -3.042023 -2.732671 -0.657991 22 1 0 -1.317545 -2.742941 -0.089837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528290 0.000000 3 C 2.107363 1.583427 0.000000 4 C 1.342407 2.114059 1.526183 0.000000 5 H 1.065137 2.338657 3.170513 2.245974 0.000000 6 H 2.215679 1.115171 2.248129 2.830013 2.839540 7 H 2.912321 2.269764 1.107807 2.245502 3.947842 8 H 2.243029 3.177052 2.341589 1.064353 2.908383 9 C 2.614989 1.505783 2.670540 3.334979 3.111013 10 C 3.167564 2.581806 1.507061 2.549912 4.149219 11 O 3.526387 3.280053 2.454733 2.961666 4.347822 12 O 3.727648 2.456216 3.219117 4.217646 4.305483 13 O 4.278603 3.332385 2.326229 3.692643 5.293046 14 O 2.804021 2.341584 3.696230 3.874384 2.804997 15 C 4.233442 3.705310 4.972795 5.253550 4.146853 16 H 4.579279 4.324482 5.688635 5.735705 4.233282 17 H 4.579427 4.123771 5.134922 5.422081 4.574373 18 H 4.847320 4.014005 5.298848 5.826808 4.877523 19 C 5.402062 4.407142 3.651664 4.933354 6.341244 20 H 5.691365 4.934407 4.068235 5.120131 6.591476 21 H 6.227896 5.151365 4.323755 5.692045 7.208454 22 H 5.366965 4.237780 3.884518 5.169914 6.213524 6 7 8 9 10 6 H 0.000000 7 H 2.445330 0.000000 8 H 3.838909 2.846565 0.000000 9 C 2.122271 3.429694 4.360807 0.000000 10 C 3.425589 2.171793 3.104234 2.931927 0.000000 11 O 4.289256 3.287403 3.329212 3.343654 1.205375 12 O 2.907059 3.822545 5.201829 1.208466 3.040840 13 O 3.877413 2.409156 4.238707 3.524561 1.375480 14 O 2.868997 4.549665 4.839620 1.374686 4.030079 15 C 4.157405 5.818878 6.187048 2.409662 5.019645 16 H 4.696504 6.547673 6.623572 3.248873 5.887003 17 H 4.780514 6.063927 6.272676 2.779899 4.876287 18 H 4.257228 6.002830 6.822898 2.629352 5.336239 19 C 5.001302 3.853285 5.463219 4.140924 2.402331 20 H 5.685572 4.416590 5.498505 4.666722 2.614266 21 H 5.582344 4.264443 6.184122 4.977646 3.247386 22 H 4.805587 4.218807 5.852695 3.619237 2.765618 11 12 13 14 15 11 O 0.000000 12 O 3.457896 0.000000 13 O 2.271223 3.213247 0.000000 14 O 4.166247 2.259050 4.815122 0.000000 15 C 4.987993 2.681217 5.656213 1.454625 0.000000 16 H 5.816663 3.714008 6.628638 2.000720 1.095122 17 H 4.610254 2.841211 5.538243 2.082810 1.094665 18 H 5.464984 2.529432 5.724147 2.102310 1.094812 19 C 2.725859 3.465853 1.454467 5.352853 5.864291 20 H 2.470602 4.101698 2.107463 5.742174 6.210742 21 H 3.720382 4.234414 2.007111 6.254831 6.761931 22 H 3.024961 2.721786 2.065766 4.762077 5.067177 16 17 18 19 20 16 H 0.000000 17 H 1.815130 0.000000 18 H 1.817022 1.802886 0.000000 19 C 6.915690 5.543498 5.837584 0.000000 20 H 7.228397 5.725602 6.327915 1.094560 0.000000 21 H 7.827798 6.502125 6.617883 1.093950 1.816212 22 H 6.149045 4.741212 4.933754 1.098081 1.811455 21 22 21 H 0.000000 22 H 1.815690 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2929560 0.7818007 0.5714094 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1300677873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000404 -0.000008 0.000172 Rot= 1.000000 0.000023 -0.000039 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204831822340 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=8.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.90D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.33D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.50D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493863 0.000804672 -0.001210844 2 6 0.000323358 0.000643652 -0.000935168 3 6 0.000618023 -0.000303145 0.000500611 4 6 0.000917895 -0.000704321 0.001104230 5 1 0.000016695 0.000134770 -0.000233530 6 1 -0.000034028 0.000004694 -0.000088466 7 1 0.000007931 0.000036674 0.000089210 8 1 0.000114156 -0.000170070 0.000219829 9 6 0.000167684 0.000767149 -0.000246460 10 6 0.000507585 -0.000802455 -0.000136695 11 8 -0.000870376 -0.000896747 -0.000013850 12 8 -0.000913902 0.001173518 0.000778235 13 8 0.001272781 -0.001081768 -0.000634742 14 8 0.000258275 0.000590781 -0.000198857 15 6 -0.000392071 0.000072845 0.000304638 16 1 -0.000021418 -0.000026719 0.000051079 17 1 -0.000078391 0.000024044 0.000014442 18 1 -0.000032826 -0.000001029 0.000032020 19 6 -0.001749558 -0.000257262 0.000442820 20 1 -0.000168051 0.000093417 0.000017352 21 1 -0.000192223 0.000061771 0.000050192 22 1 -0.000245403 -0.000164473 0.000093952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749558 RMS 0.000558751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 74 Maximum DWI gradient std dev = 0.008407687 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 6.06922 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606471 2.270674 0.047175 2 6 0 0.480554 1.027127 -0.832044 3 6 0 -1.065503 1.109797 -0.500943 4 6 0 -0.712182 2.375630 0.275369 5 1 0 1.494268 2.792386 0.319381 6 1 0 0.684580 1.230688 -1.908977 7 1 0 -1.705845 1.251178 -1.394051 8 1 0 -1.363906 3.034489 0.798881 9 6 0 1.248883 -0.211962 -0.456309 10 6 0 -1.560827 -0.028712 0.353489 11 8 0 -1.438758 -0.201433 1.540250 12 8 0 0.965826 -1.371656 -0.644203 13 8 0 -2.200585 -0.921806 -0.474016 14 8 0 2.454690 0.162249 0.087098 15 6 0 3.374515 -0.908655 0.438172 16 1 0 4.305785 -0.366177 0.632387 17 1 0 3.000576 -1.414463 1.334076 18 1 0 3.473071 -1.612687 -0.394431 19 6 0 -2.319050 -2.284529 0.020763 20 1 0 -2.656712 -2.291209 1.061973 21 1 0 -3.055745 -2.728733 -0.655023 22 1 0 -1.332525 -2.755080 -0.083494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528165 0.000000 3 C 2.107977 1.583273 0.000000 4 C 1.342361 2.113632 1.526378 0.000000 5 H 1.065112 2.338704 3.171194 2.245895 0.000000 6 H 2.216800 1.114831 2.249437 2.834291 2.839027 7 H 2.909177 2.268566 1.108002 2.244710 3.943589 8 H 2.242958 3.176704 2.341586 1.064380 2.908212 9 C 2.613364 1.505605 2.665600 3.328176 3.112558 10 C 3.174616 2.586024 1.507184 2.550913 4.158529 11 O 3.538862 3.289513 2.454610 2.961264 4.365331 12 O 3.724743 2.454575 3.210052 4.207550 4.306622 13 O 4.282888 3.333921 2.327347 3.694591 5.298740 14 O 2.804098 2.343086 3.692615 3.868279 2.809624 15 C 4.233566 3.706173 4.966875 5.245391 4.152968 16 H 4.580435 4.326459 5.684512 5.729307 4.240180 17 H 4.579093 4.123585 5.125640 5.410197 4.582156 18 H 4.846949 4.014386 5.293574 5.819936 4.881584 19 C 5.413802 4.419517 3.655818 4.935983 6.356543 20 H 5.699908 4.943793 4.067123 5.116573 6.604924 21 H 6.236904 5.161708 4.326559 5.693191 7.220446 22 H 5.388412 4.260595 3.896516 5.180520 6.239186 6 7 8 9 10 6 H 0.000000 7 H 2.445343 0.000000 8 H 3.844800 2.847116 0.000000 9 C 2.123657 3.427908 4.352196 0.000000 10 C 3.427345 2.170955 3.101669 2.929816 0.000000 11 O 4.296127 3.285048 3.320606 3.348100 1.205461 12 O 2.907052 3.818293 5.188859 1.208436 3.030324 13 O 3.875116 2.411036 4.239406 3.521792 1.375380 14 O 2.873877 4.548585 4.830950 1.374517 4.028872 15 C 4.161928 5.816527 6.175041 2.409106 5.013888 16 H 4.703364 6.546907 6.613444 3.248645 5.882925 17 H 4.783101 6.057947 6.255263 2.778474 4.867059 18 H 4.260788 6.001845 6.812973 2.629235 5.329962 19 C 5.010234 3.857324 5.459828 4.153707 2.402981 20 H 5.691620 4.414149 5.486677 4.677833 2.611859 21 H 5.589226 4.267093 6.179877 4.990335 3.246842 22 H 4.825707 4.231670 5.856507 3.642816 2.770588 11 12 13 14 15 11 O 0.000000 12 O 3.453010 0.000000 13 O 2.270811 3.202731 0.000000 14 O 4.171672 2.259289 4.812651 0.000000 15 C 4.988220 2.680987 5.649248 1.454705 0.000000 16 H 5.818172 3.714296 6.623118 2.000781 1.095109 17 H 4.606694 2.838244 5.528470 2.083019 1.094676 18 H 5.464494 2.531158 5.716120 2.102230 1.094807 19 C 2.724526 3.473604 1.454598 5.364674 5.872304 20 H 2.465629 4.108454 2.107743 5.752936 6.219026 21 H 3.717676 4.244385 2.007248 6.266851 6.771706 22 H 3.028026 2.740561 2.065654 4.783608 5.083075 16 17 18 19 20 16 H 0.000000 17 H 1.815169 0.000000 18 H 1.817018 1.802854 0.000000 19 C 6.924059 5.547994 5.845719 0.000000 20 H 7.236480 5.731285 6.336856 1.094613 0.000000 21 H 7.837807 6.508675 6.628643 1.093948 1.816240 22 H 6.165215 4.752108 4.949293 1.097961 1.811282 21 22 21 H 0.000000 22 H 1.815716 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938216 0.7809944 0.5713032 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1097334342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000450 0.000012 0.000192 Rot= 1.000000 0.000028 -0.000035 0.000066 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205056834972 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.23D-05 Max=8.12D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=2.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.32D-07 Max=5.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.58D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403586 0.000669731 -0.001057303 2 6 0.000215002 0.000517565 -0.000795129 3 6 0.000487293 -0.000233111 0.000486573 4 6 0.000818884 -0.000573235 0.000956457 5 1 0.000011710 0.000110398 -0.000204904 6 1 -0.000039028 -0.000000913 -0.000074914 7 1 0.000001331 0.000035078 0.000085124 8 1 0.000106324 -0.000140287 0.000187016 9 6 0.000159817 0.000658953 -0.000228414 10 6 0.000435360 -0.000700096 -0.000096598 11 8 -0.000743283 -0.000892065 -0.000007156 12 8 -0.000643920 0.000977189 0.000700005 13 8 0.001236933 -0.000963226 -0.000606787 14 8 0.000287840 0.000571726 -0.000306358 15 6 -0.000370360 0.000090616 0.000317341 16 1 -0.000021910 -0.000023682 0.000054222 17 1 -0.000079669 0.000029133 0.000014589 18 1 -0.000026895 -0.000002504 0.000036291 19 6 -0.001659807 -0.000152717 0.000394794 20 1 -0.000160579 0.000097505 0.000009585 21 1 -0.000177684 0.000068392 0.000043354 22 1 -0.000240945 -0.000144451 0.000092212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659807 RMS 0.000497676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.009498331 at pt 72 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17338 NET REACTION COORDINATE UP TO THIS POINT = 6.24260 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609370 2.274601 0.040576 2 6 0 0.481754 1.030128 -0.836887 3 6 0 -1.062683 1.108359 -0.497809 4 6 0 -0.707581 2.372188 0.281292 5 1 0 1.496799 2.801018 0.304722 6 1 0 0.681522 1.230573 -1.914877 7 1 0 -1.706266 1.253934 -1.388154 8 1 0 -1.357570 3.025808 0.813504 9 6 0 1.249930 -0.207846 -0.457750 10 6 0 -1.558149 -0.032995 0.352894 11 8 0 -1.442146 -0.205797 1.540339 12 8 0 0.963180 -1.367354 -0.640952 13 8 0 -2.194615 -0.926046 -0.477018 14 8 0 2.456149 0.165051 0.085365 15 6 0 3.372178 -0.907976 0.440281 16 1 0 4.304272 -0.367776 0.636747 17 1 0 2.994287 -1.412151 1.335465 18 1 0 3.471261 -1.612931 -0.391477 19 6 0 -2.329819 -2.285328 0.023249 20 1 0 -2.669810 -2.283919 1.063785 21 1 0 -3.070037 -2.723966 -0.652317 22 1 0 -1.348524 -2.767335 -0.076621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528051 0.000000 3 C 2.108493 1.583155 0.000000 4 C 1.342322 2.113284 1.526552 0.000000 5 H 1.065091 2.338726 3.171766 2.245827 0.000000 6 H 2.217881 1.114516 2.250615 2.838318 2.838590 7 H 2.906063 2.267468 1.108199 2.243862 3.939407 8 H 2.242896 3.176420 2.341604 1.064403 2.908060 9 C 2.611740 1.505463 2.661237 3.321838 3.113771 10 C 3.181302 2.589791 1.507274 2.552156 4.167333 11 O 3.551109 3.298500 2.454597 2.961552 4.382361 12 O 3.722029 2.453178 3.202151 4.198351 4.307479 13 O 4.286534 3.334527 2.328198 3.696573 5.303646 14 O 2.804068 2.344599 3.689459 3.862516 2.813680 15 C 4.233399 3.707015 4.961211 5.237288 4.158372 16 H 4.581471 4.328670 5.680705 5.722974 4.246575 17 H 4.577849 4.122701 5.115943 5.397808 4.588648 18 H 4.846647 4.015134 5.288986 5.813477 4.885298 19 C 5.425134 4.431368 3.659815 4.938694 6.371275 20 H 5.707896 4.952556 4.065585 5.112922 6.617658 21 H 6.245303 5.171316 4.328979 5.694174 7.231692 22 H 5.410010 4.283532 3.908978 5.191687 6.264810 6 7 8 9 10 6 H 0.000000 7 H 2.445304 0.000000 8 H 3.850302 2.847530 0.000000 9 C 2.124937 3.426594 4.344153 0.000000 10 C 3.428632 2.170110 3.099786 2.927973 0.000000 11 O 4.302515 3.282780 3.313414 3.352557 1.205546 12 O 2.907136 3.815154 5.176987 1.208407 3.020819 13 O 3.871771 2.412668 4.240665 3.518675 1.375275 14 O 2.878473 4.547815 4.822715 1.374405 4.028075 15 C 4.166508 5.814432 6.163154 2.408438 5.008129 16 H 4.710607 6.546506 6.603342 3.248462 5.878830 17 H 4.785143 6.051553 6.237514 2.776463 4.857179 18 H 4.264845 6.001588 6.803491 2.629252 5.324026 19 C 5.018572 3.860991 5.456916 4.166761 2.403568 20 H 5.696973 4.410989 5.475200 4.689297 2.609178 21 H 5.595233 4.269077 6.175846 5.003083 3.246164 22 H 4.845982 4.244844 5.861136 3.667180 2.775795 11 12 13 14 15 11 O 0.000000 12 O 3.448600 0.000000 13 O 2.270395 3.192694 0.000000 14 O 4.177461 2.259371 4.810028 0.000000 15 C 4.988075 2.680180 5.641891 1.454806 0.000000 16 H 5.819282 3.714104 6.617225 2.000871 1.095087 17 H 4.602087 2.834365 5.517797 2.083244 1.094690 18 H 5.463836 2.532393 5.708000 2.102153 1.094806 19 C 2.722861 3.482482 1.454714 5.377146 5.880797 20 H 2.460255 4.116411 2.108008 5.764565 6.227968 21 H 3.714693 4.255275 2.007389 6.279278 6.781867 22 H 3.030644 2.760868 2.065558 4.806315 5.099944 16 17 18 19 20 16 H 0.000000 17 H 1.815210 0.000000 18 H 1.817020 1.802816 0.000000 19 C 6.932860 5.552517 5.854626 0.000000 20 H 7.245122 5.737228 6.346713 1.094673 0.000000 21 H 7.848169 6.515225 6.640106 1.093945 1.816267 22 H 6.182304 4.763456 4.966096 1.097837 1.811081 21 22 21 H 0.000000 22 H 1.815740 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2947597 0.7801128 0.5711711 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0866727253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000491 0.000034 0.000209 Rot= 1.000000 0.000033 -0.000030 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205257959346 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.21D-05 Max=8.20D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=2.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.31D-06 Max=3.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.30D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.66D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329783 0.000549318 -0.000911469 2 6 0.000138520 0.000411930 -0.000674342 3 6 0.000389527 -0.000187088 0.000460203 4 6 0.000725517 -0.000473016 0.000823716 5 1 0.000007816 0.000089523 -0.000177605 6 1 -0.000040646 -0.000004217 -0.000062943 7 1 -0.000002552 0.000031604 0.000079600 8 1 0.000097205 -0.000116146 0.000158221 9 6 0.000153279 0.000559241 -0.000216025 10 6 0.000375745 -0.000612212 -0.000061734 11 8 -0.000634017 -0.000862486 0.000003355 12 8 -0.000427463 0.000803257 0.000621200 13 8 0.001162718 -0.000851414 -0.000557424 14 8 0.000302085 0.000548012 -0.000385723 15 6 -0.000338825 0.000119039 0.000323763 16 1 -0.000021999 -0.000018485 0.000055840 17 1 -0.000077871 0.000033988 0.000014282 18 1 -0.000020362 -0.000002237 0.000039517 19 6 -0.001567967 -0.000065612 0.000341614 20 1 -0.000152921 0.000098189 0.000001685 21 1 -0.000162478 0.000072965 0.000035466 22 1 -0.000235096 -0.000124154 0.000088805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567967 RMS 0.000443371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.010769595 at pt 72 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 6.41599 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612083 2.278169 0.034235 2 6 0 0.482629 1.032776 -0.841482 3 6 0 -1.060151 1.107025 -0.494531 4 6 0 -0.703060 2.368978 0.287001 5 1 0 1.499191 2.808925 0.290589 6 1 0 0.678070 1.230227 -1.920515 7 1 0 -1.706989 1.256660 -1.382086 8 1 0 -1.351121 3.017811 0.827399 9 6 0 1.251061 -0.203958 -0.459285 10 6 0 -1.555553 -0.037187 0.352481 11 8 0 -1.445376 -0.210458 1.540495 12 8 0 0.961286 -1.363424 -0.637747 13 8 0 -2.188429 -0.930157 -0.480081 14 8 0 2.457824 0.168049 0.083059 15 6 0 3.369836 -0.906985 0.442666 16 1 0 4.302649 -0.369030 0.641709 17 1 0 2.987501 -1.409217 1.337074 18 1 0 3.469851 -1.613142 -0.387961 19 6 0 -2.341212 -2.285659 0.025639 20 1 0 -2.683906 -2.275891 1.065310 21 1 0 -3.084798 -2.718391 -0.650034 22 1 0 -1.365501 -2.779559 -0.069299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527954 0.000000 3 C 2.108919 1.583054 0.000000 4 C 1.342289 2.113000 1.526706 0.000000 5 H 1.065073 2.338737 3.172241 2.245769 0.000000 6 H 2.218915 1.114224 2.251671 2.842077 2.838222 7 H 2.903023 2.266452 1.108397 2.242984 3.935347 8 H 2.242844 3.176188 2.341637 1.064423 2.907934 9 C 2.610135 1.505348 2.657371 3.315951 3.114698 10 C 3.187601 2.593175 1.507340 2.553559 4.175602 11 O 3.563035 3.307060 2.454687 2.962393 4.398797 12 O 3.719503 2.452018 3.195284 4.189992 4.308091 13 O 4.289609 3.334407 2.328805 3.698517 5.307845 14 O 2.803881 2.346044 3.686656 3.857054 2.817139 15 C 4.232874 3.707785 4.955740 5.229211 4.162983 16 H 4.582243 4.330989 5.677094 5.716609 4.252300 17 H 4.575675 4.121142 5.105853 5.384946 4.593791 18 H 4.846378 4.016224 5.285034 5.807412 4.888620 19 C 5.436042 4.442745 3.663604 4.941407 6.385427 20 H 5.715428 4.960854 4.063718 5.109239 6.629770 21 H 6.253060 5.180197 4.330956 5.694913 7.242165 22 H 5.431590 4.306477 3.921682 5.203192 6.290241 6 7 8 9 10 6 H 0.000000 7 H 2.445222 0.000000 8 H 3.855399 2.847827 0.000000 9 C 2.126122 3.425642 4.336669 0.000000 10 C 3.429566 2.169262 3.098444 2.926408 0.000000 11 O 4.308501 3.280603 3.307433 3.357073 1.205628 12 O 2.907358 3.812948 5.166150 1.208380 3.012298 13 O 3.867677 2.414036 4.242292 3.515380 1.375168 14 O 2.882716 4.547240 4.814899 1.374337 4.027643 15 C 4.171079 5.812506 6.151380 2.407690 5.002413 16 H 4.718069 6.546324 6.593200 3.248326 5.874717 17 H 4.786650 6.044747 6.219484 2.773946 4.846775 18 H 4.269368 6.001976 6.794453 2.629432 5.318512 19 C 5.026433 3.864189 5.454346 4.180079 2.404103 20 H 5.701832 4.407157 5.464083 4.701198 2.606357 21 H 5.600436 4.270280 6.171909 5.015819 3.245378 22 H 4.866371 4.258062 5.866325 3.692182 2.781118 11 12 13 14 15 11 O 0.000000 12 O 3.444720 0.000000 13 O 2.269982 3.183282 0.000000 14 O 4.183582 2.259335 4.807375 0.000000 15 C 4.987649 2.678944 5.634386 1.454916 0.000000 16 H 5.820030 3.713560 6.611155 2.000980 1.095059 17 H 4.596607 2.829763 5.506523 2.083477 1.094707 18 H 5.463142 2.533307 5.700095 2.102070 1.094807 19 C 2.720987 3.492434 1.454813 5.390244 5.889883 20 H 2.454745 4.125582 2.108252 5.777114 6.237738 21 H 3.711583 4.266953 2.007521 6.292029 6.792458 22 H 3.032836 2.782537 2.065487 4.830054 5.117818 16 17 18 19 20 16 H 0.000000 17 H 1.815251 0.000000 18 H 1.817028 1.802774 0.000000 19 C 6.942182 5.557265 5.864452 0.000000 20 H 7.254481 5.743677 6.357669 1.094737 0.000000 21 H 7.858910 6.521913 6.652344 1.093943 1.816294 22 H 6.200331 4.775390 4.984245 1.097708 1.810858 21 22 21 H 0.000000 22 H 1.815758 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2958094 0.7791333 0.5710107 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0604374174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000526 0.000058 0.000222 Rot= 1.000000 0.000037 -0.000023 0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205437605214 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.19D-05 Max=8.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.09D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=3.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.28D-07 Max=5.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.73D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269620 0.000442041 -0.000775904 2 6 0.000086606 0.000323300 -0.000570788 3 6 0.000316500 -0.000158919 0.000424806 4 6 0.000638592 -0.000398122 0.000705570 5 1 0.000004866 0.000071674 -0.000152071 6 1 -0.000039857 -0.000005957 -0.000052535 7 1 -0.000004468 0.000027042 0.000073062 8 1 0.000087537 -0.000096839 0.000133169 9 6 0.000148816 0.000468722 -0.000206483 10 6 0.000324606 -0.000536457 -0.000032515 11 8 -0.000538627 -0.000813006 0.000014839 12 8 -0.000257025 0.000652650 0.000542859 13 8 0.001056567 -0.000746512 -0.000493305 14 8 0.000305893 0.000519355 -0.000437710 15 6 -0.000297146 0.000153262 0.000324363 16 1 -0.000021450 -0.000011775 0.000056018 17 1 -0.000073259 0.000038245 0.000013646 18 1 -0.000013358 -0.000000646 0.000041764 19 6 -0.001474634 0.000004542 0.000286069 20 1 -0.000145054 0.000096038 -0.000005942 21 1 -0.000146944 0.000075421 0.000027118 22 1 -0.000227782 -0.000104060 0.000083969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474634 RMS 0.000394166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.012254034 at pt 72 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 6.58939 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614631 2.281348 0.028202 2 6 0 0.483261 1.035077 -0.845841 3 6 0 -1.057834 1.105710 -0.491172 4 6 0 -0.698634 2.365911 0.292488 5 1 0 1.501447 2.816096 0.277093 6 1 0 0.674360 1.229715 -1.925883 7 1 0 -1.707910 1.259239 -1.375939 8 1 0 -1.344646 3.010354 0.840571 9 6 0 1.252301 -0.200320 -0.460935 10 6 0 -1.553035 -0.041305 0.352248 11 8 0 -1.448444 -0.215334 1.540734 12 8 0 0.960101 -1.359871 -0.634630 13 8 0 -2.182222 -0.934104 -0.483111 14 8 0 2.459697 0.171231 0.080226 15 6 0 3.367596 -0.905581 0.445321 16 1 0 4.300963 -0.369725 0.647233 17 1 0 2.980428 -1.405603 1.338911 18 1 0 3.468995 -1.613208 -0.383889 19 6 0 -2.353242 -2.285531 0.027871 20 1 0 -2.699047 -2.267274 1.066465 21 1 0 -3.099945 -2.712046 -0.648319 22 1 0 -1.383423 -2.791612 -0.061606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527875 0.000000 3 C 2.109268 1.582957 0.000000 4 C 1.342260 2.112768 1.526844 0.000000 5 H 1.065057 2.338742 3.172629 2.245721 0.000000 6 H 2.219898 1.113954 2.252614 2.845562 2.837919 7 H 2.900088 2.265499 1.108596 2.242099 3.931449 8 H 2.242802 3.175997 2.341681 1.064441 2.907833 9 C 2.608554 1.505251 2.653931 3.310488 3.115369 10 C 3.193508 2.596250 1.507389 2.555046 4.183330 11 O 3.574556 3.315230 2.454867 2.963639 4.414546 12 O 3.717146 2.451074 3.189315 4.182392 4.308480 13 O 4.292197 3.333774 2.329196 3.700363 5.311434 14 O 2.803493 2.347367 3.684124 3.851848 2.819984 15 C 4.231941 3.708456 4.950428 5.221135 4.166736 16 H 4.582622 4.333310 5.673585 5.710124 4.257199 17 H 4.572588 4.118969 5.095434 5.371668 4.597563 18 H 4.846110 4.017638 5.281685 5.801724 4.891510 19 C 5.446527 4.453713 3.667152 4.944053 6.399011 20 H 5.722623 4.968855 4.061629 5.105594 6.641379 21 H 6.260170 5.188382 4.332456 5.695354 7.251865 22 H 5.453000 4.329328 3.934419 5.214821 6.315345 6 7 8 9 10 6 H 0.000000 7 H 2.445102 0.000000 8 H 3.860095 2.848031 0.000000 9 C 2.127226 3.424966 4.329721 0.000000 10 C 3.430257 2.168417 3.097500 2.925142 0.000000 11 O 4.314151 3.278516 3.302433 3.361684 1.205705 12 O 2.907738 3.811504 5.156254 1.208350 3.004729 13 O 3.863129 2.415134 4.244104 3.512104 1.375061 14 O 2.886571 4.546772 4.807471 1.374304 4.027553 15 C 4.175598 5.810697 6.139707 2.406900 4.996824 16 H 4.725609 6.546243 6.582949 3.248241 5.870618 17 H 4.787665 6.037575 6.201233 2.771025 4.836021 18 H 4.274335 6.002955 6.785851 2.629814 5.313526 19 C 5.033934 3.866851 5.451986 4.193683 2.404601 20 H 5.706396 4.402725 5.453328 4.713639 2.603534 21 H 5.604911 4.270632 6.167960 5.028510 3.244522 22 H 4.886826 4.271084 5.871817 3.717700 2.786437 11 12 13 14 15 11 O 0.000000 12 O 3.441404 0.000000 13 O 2.269583 3.174654 0.000000 14 O 4.189998 2.259222 4.804844 0.000000 15 C 4.987045 2.677445 5.627014 1.455026 0.000000 16 H 5.820469 3.712805 6.605141 2.001097 1.095026 17 H 4.590466 2.824656 5.495001 2.083711 1.094726 18 H 5.462548 2.534088 5.692740 2.101977 1.094809 19 C 2.719031 3.503426 1.454890 5.403962 5.899705 20 H 2.449367 4.135996 2.108467 5.790649 6.248535 21 H 3.708501 4.279315 2.007632 6.305052 6.803562 22 H 3.034622 2.805413 2.065449 4.854702 5.136757 16 17 18 19 20 16 H 0.000000 17 H 1.815289 0.000000 18 H 1.817040 1.802731 0.000000 19 C 6.952148 5.562476 5.875373 0.000000 20 H 7.264749 5.750925 6.369935 1.094802 0.000000 21 H 7.870092 6.528921 6.665458 1.093943 1.816322 22 H 6.219343 4.788075 5.003845 1.097576 1.810619 21 22 21 H 0.000000 22 H 1.815767 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2970125 0.7780266 0.5708160 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0301179903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000555 0.000083 0.000232 Rot= 1.000000 0.000040 -0.000016 0.000079 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205597670310 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.17D-05 Max=8.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.09D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.29D-06 Max=3.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.27D-07 Max=5.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.79D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220524 0.000347113 -0.000652140 2 6 0.000053035 0.000248630 -0.000481878 3 6 0.000261623 -0.000143212 0.000383463 4 6 0.000558422 -0.000342858 0.000600950 5 1 0.000002685 0.000056475 -0.000128603 6 1 -0.000037427 -0.000006723 -0.000043548 7 1 -0.000005003 0.000022015 0.000065882 8 1 0.000077828 -0.000081495 0.000111466 9 6 0.000146369 0.000387419 -0.000197410 10 6 0.000278946 -0.000470582 -0.000009164 11 8 -0.000453969 -0.000749794 0.000025133 12 8 -0.000123966 0.000523812 0.000466391 13 8 0.000925666 -0.000648133 -0.000420986 14 8 0.000302403 0.000486512 -0.000464334 15 6 -0.000246939 0.000189255 0.000319083 16 1 -0.000020187 -0.000004213 0.000054817 17 1 -0.000066306 0.000041622 0.000012760 18 1 -0.000006187 0.000001896 0.000043048 19 6 -0.001380216 0.000059276 0.000231102 20 1 -0.000136918 0.000091735 -0.000012956 21 1 -0.000131396 0.000075817 0.000018913 22 1 -0.000218987 -0.000084563 0.000078010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380216 RMS 0.000348998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.013973977 at pt 72 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 6.76279 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617033 2.284111 0.022511 2 6 0 0.483725 1.037033 -0.849980 3 6 0 -1.055669 1.104339 -0.487792 4 6 0 -0.694314 2.362900 0.297750 5 1 0 1.503575 2.822525 0.264317 6 1 0 0.670510 1.229080 -1.930981 7 1 0 -1.708937 1.261576 -1.369800 8 1 0 -1.338216 3.003298 0.853040 9 6 0 1.253679 -0.196953 -0.462706 10 6 0 -1.550602 -0.045364 0.352187 11 8 0 -1.451338 -0.220353 1.541060 12 8 0 0.959591 -1.356695 -0.631642 13 8 0 -2.176204 -0.937849 -0.486025 14 8 0 2.461757 0.174583 0.076927 15 6 0 3.365579 -0.903669 0.448235 16 1 0 4.299282 -0.369654 0.653255 17 1 0 2.973308 -1.401266 1.340978 18 1 0 3.468849 -1.613011 -0.379281 19 6 0 -2.365931 -2.284955 0.029894 20 1 0 -2.715284 -2.258201 1.067182 21 1 0 -3.115406 -2.704993 -0.647289 22 1 0 -1.402257 -2.803358 -0.053617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527814 0.000000 3 C 2.109550 1.582859 0.000000 4 C 1.342235 2.112578 1.526967 0.000000 5 H 1.065043 2.338747 3.172942 2.245683 0.000000 6 H 2.220830 1.113703 2.253453 2.848778 2.837675 7 H 2.897282 2.264596 1.108792 2.241226 3.927739 8 H 2.242768 3.175838 2.341732 1.064456 2.907758 9 C 2.606997 1.505168 2.650864 3.305423 3.115807 10 C 3.199028 2.599091 1.507429 2.556546 4.190526 11 O 3.585595 3.323035 2.455118 2.965148 4.429525 12 O 3.714933 2.450317 3.184125 4.175471 4.308658 13 O 4.294393 3.332843 2.329407 3.702060 5.314527 14 O 2.802869 2.348529 3.681798 3.846853 2.822201 15 C 4.230566 3.709012 4.945268 5.213047 4.169581 16 H 4.582496 4.335546 5.670110 5.703441 4.261133 17 H 4.568631 4.116263 5.084792 5.358053 4.599970 18 H 4.845808 4.019360 5.278923 5.796393 4.893925 19 C 5.456601 4.464339 3.670436 4.946575 6.412050 20 H 5.729596 4.976719 4.059426 5.102050 6.652604 21 H 6.266649 5.195919 4.333470 5.695465 7.260817 22 H 5.474091 4.351979 3.946990 5.226363 6.339993 6 7 8 9 10 6 H 0.000000 7 H 2.444943 0.000000 8 H 3.864403 2.848165 0.000000 9 C 2.128259 3.424503 4.323276 0.000000 10 C 3.430802 2.167579 3.096821 2.924214 0.000000 11 O 4.319510 3.276518 3.298196 3.366415 1.205774 12 O 2.908278 3.810677 5.147207 1.208316 2.998096 13 O 3.858401 2.415961 4.245934 3.509070 1.374957 14 O 2.890021 4.546346 4.800393 1.374298 4.027800 15 C 4.180034 5.808980 6.128128 2.406113 4.991468 16 H 4.733097 6.546171 6.572527 3.248214 5.866596 17 H 4.788248 6.030129 6.182840 2.767810 4.825136 18 H 4.279714 6.004485 6.777669 2.630429 5.309186 19 C 5.041175 3.868936 5.449714 4.207611 2.405079 20 H 5.710841 4.397777 5.442935 4.726730 2.600836 21 H 5.608739 4.270110 6.163925 5.041155 3.243638 22 H 4.907282 4.283699 5.877362 3.743622 2.791634 11 12 13 14 15 11 O 0.000000 12 O 3.438675 0.000000 13 O 2.269207 3.166993 0.000000 14 O 4.196662 2.259067 4.802614 0.000000 15 C 4.986369 2.675844 5.620086 1.455126 0.000000 16 H 5.820664 3.711973 6.599449 2.001211 1.094992 17 H 4.583894 2.819268 5.483627 2.083941 1.094747 18 H 5.462184 2.534908 5.686287 2.101869 1.094812 19 C 2.717109 3.515451 1.454945 5.418313 5.910428 20 H 2.444369 4.147701 2.108646 5.805239 6.260571 21 H 3.705593 4.292290 2.007711 6.318322 6.815284 22 H 3.036004 2.829360 2.065452 4.880142 5.156834 16 17 18 19 20 16 H 0.000000 17 H 1.815323 0.000000 18 H 1.817054 1.802689 0.000000 19 C 6.962903 5.568421 5.887579 0.000000 20 H 7.276131 5.759286 6.383732 1.094865 0.000000 21 H 7.881803 6.536462 6.679570 1.093948 1.816351 22 H 6.239402 4.801701 5.025004 1.097443 1.810366 21 22 21 H 0.000000 22 H 1.815764 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2984114 0.7767595 0.5705778 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9944434848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000576 0.000109 0.000239 Rot= 1.000000 0.000042 -0.000009 0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205739753286 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.15D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.26D-07 Max=5.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.85D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180349 0.000263980 -0.000540938 2 6 0.000032694 0.000185384 -0.000405023 3 6 0.000219703 -0.000135458 0.000338873 4 6 0.000484919 -0.000301886 0.000508436 5 1 0.000001121 0.000043613 -0.000107380 6 1 -0.000033950 -0.000006962 -0.000035801 7 1 -0.000004615 0.000016988 0.000058364 8 1 0.000068399 -0.000069245 0.000092688 9 6 0.000145401 0.000315035 -0.000187026 10 6 0.000236835 -0.000412679 0.000008301 11 8 -0.000377655 -0.000679257 0.000032745 12 8 -0.000019997 0.000414113 0.000393407 13 8 0.000777699 -0.000555692 -0.000346414 14 8 0.000293573 0.000450826 -0.000468313 15 6 -0.000190869 0.000223746 0.000307690 16 1 -0.000018243 0.000003576 0.000052293 17 1 -0.000057590 0.000043919 0.000011687 18 1 0.000000770 0.000005069 0.000043361 19 6 -0.001285180 0.000100664 0.000179470 20 1 -0.000128453 0.000085967 -0.000019101 21 1 -0.000116150 0.000074320 0.000011401 22 1 -0.000208760 -0.000066022 0.000071278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285180 RMS 0.000307388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.015934990 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 6.93618 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619308 2.286432 0.017192 2 6 0 0.484083 1.038636 -0.853904 3 6 0 -1.053608 1.102849 -0.484447 4 6 0 -0.690112 2.359872 0.302781 5 1 0 1.505583 2.828205 0.252327 6 1 0 0.666626 1.228338 -1.935804 7 1 0 -1.709984 1.263593 -1.363755 8 1 0 -1.331894 2.996522 0.864819 9 6 0 1.255232 -0.193874 -0.464590 10 6 0 -1.548277 -0.049376 0.352284 11 8 0 -1.454037 -0.225463 1.541465 12 8 0 0.959748 -1.353896 -0.628820 13 8 0 -2.170600 -0.941347 -0.488753 14 8 0 2.463995 0.178096 0.073242 15 6 0 3.363914 -0.901162 0.451380 16 1 0 4.297694 -0.368622 0.659683 17 1 0 2.966405 -1.396182 1.343266 18 1 0 3.469557 -1.612433 -0.374179 19 6 0 -2.379300 -2.283940 0.031673 20 1 0 -2.732659 -2.248785 1.067414 21 1 0 -3.131121 -2.697311 -0.647025 22 1 0 -1.421965 -2.814656 -0.045399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527772 0.000000 3 C 2.109777 1.582755 0.000000 4 C 1.342213 2.112420 1.527077 0.000000 5 H 1.065031 2.338753 3.173192 2.245653 0.000000 6 H 2.221710 1.113471 2.254194 2.851731 2.837488 7 H 2.894619 2.263732 1.108986 2.240381 3.924233 8 H 2.242741 3.175704 2.341785 1.064468 2.907706 9 C 2.605462 1.505097 2.648136 3.300733 3.116024 10 C 3.204171 2.601758 1.507461 2.558002 4.197205 11 O 3.596079 3.330473 2.455418 2.966796 4.443660 12 O 3.712845 2.449720 3.179629 4.169172 4.308634 13 O 4.296292 3.331817 2.329469 3.703568 5.317240 14 O 2.801980 2.349506 3.679635 3.842034 2.823774 15 C 4.228728 3.709449 4.940277 5.204955 4.171474 16 H 4.581771 4.337620 5.666629 5.696513 4.263979 17 H 4.563878 4.113127 5.074071 5.344219 4.601043 18 H 4.845435 4.021363 5.276736 5.791402 4.895812 19 C 5.466275 4.474675 3.673443 4.948924 6.424565 20 H 5.736449 4.984579 4.057209 5.098666 6.663550 21 H 6.272526 5.202864 4.334017 5.695239 7.269056 22 H 5.494707 4.374306 3.959204 5.237612 6.364044 6 7 8 9 10 6 H 0.000000 7 H 2.444741 0.000000 8 H 3.868338 2.848251 0.000000 9 C 2.129228 3.424210 4.317311 0.000000 10 C 3.431282 2.166754 3.096289 2.923666 0.000000 11 O 4.324598 3.274614 3.294534 3.371260 1.205836 12 O 2.908963 3.810361 5.138941 1.208277 2.992412 13 O 3.853744 2.416517 4.247634 3.506511 1.374860 14 O 2.893062 4.545917 4.793630 1.374312 4.028391 15 C 4.184350 5.807351 6.116656 2.405369 4.986480 16 H 4.740410 6.546038 6.561900 3.248246 5.862746 17 H 4.788464 6.022539 6.164425 2.764418 4.814383 18 H 4.285450 6.006533 6.769898 2.631297 5.305616 19 C 5.048240 3.870425 5.447428 4.221904 2.405549 20 H 5.715317 4.392408 5.432903 4.740567 2.598379 21 H 5.612000 4.268733 6.159758 5.053767 3.242772 22 H 4.927641 4.295710 5.882720 3.769827 2.796584 11 12 13 14 15 11 O 0.000000 12 O 3.436547 0.000000 13 O 2.268863 3.160521 0.000000 14 O 4.203512 2.258905 4.800881 0.000000 15 C 4.985730 2.674288 5.613938 1.455212 0.000000 16 H 5.820691 3.711184 6.594371 2.001316 1.094958 17 H 4.577136 2.813820 5.472841 2.084162 1.094768 18 H 5.462158 2.535908 5.681096 2.101746 1.094813 19 C 2.715311 3.528523 1.454976 5.433310 5.922224 20 H 2.439966 4.160758 2.108782 5.820940 6.274057 21 H 3.702990 4.305845 2.007750 6.331829 6.827746 22 H 3.036954 2.854251 2.065503 4.906253 5.178115 16 17 18 19 20 16 H 0.000000 17 H 1.815350 0.000000 18 H 1.817071 1.802650 0.000000 19 C 6.974603 5.575388 5.901252 0.000000 20 H 7.288835 5.769087 6.399268 1.094923 0.000000 21 H 7.894147 6.544770 6.694801 1.093957 1.816383 22 H 6.260568 4.816456 5.047814 1.097311 1.810106 21 22 21 H 0.000000 22 H 1.815747 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3000472 0.7752975 0.5702846 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9519036193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000591 0.000136 0.000243 Rot= 1.000000 0.000043 -0.000001 0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205865335250 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.12D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=2.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.25D-07 Max=5.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.89D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147405 0.000192190 -0.000442557 2 6 0.000021506 0.000131622 -0.000338011 3 6 0.000186785 -0.000132122 0.000293308 4 6 0.000417707 -0.000270576 0.000426566 5 1 0.000000066 0.000032824 -0.000088471 6 1 -0.000029886 -0.000006984 -0.000029125 7 1 -0.000003673 0.000012288 0.000050758 8 1 0.000059414 -0.000059293 0.000076433 9 6 0.000145203 0.000251224 -0.000174163 10 6 0.000197319 -0.000361261 0.000020063 11 8 -0.000307934 -0.000607255 0.000036779 12 8 0.000061834 0.000320797 0.000325521 13 8 0.000620606 -0.000468731 -0.000274582 14 8 0.000280608 0.000413850 -0.000452766 15 6 -0.000131991 0.000254156 0.000290085 16 1 -0.000015715 0.000011036 0.000048535 17 1 -0.000047728 0.000045011 0.000010505 18 1 0.000007151 0.000008578 0.000042692 19 6 -0.001190283 0.000130898 0.000133478 20 1 -0.000119650 0.000079363 -0.000024190 21 1 -0.000101540 0.000071184 0.000005012 22 1 -0.000197206 -0.000048802 0.000064131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190283 RMS 0.000269319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.018110199 at pt 36 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17338 NET REACTION COORDINATE UP TO THIS POINT = 7.10957 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621467 2.288286 0.012268 2 6 0 0.484389 1.039870 -0.857606 3 6 0 -1.051618 1.101189 -0.481192 4 6 0 -0.686045 2.356771 0.307563 5 1 0 1.507478 2.833126 0.241183 6 1 0 0.662806 1.227486 -1.940337 7 1 0 -1.710978 1.265231 -1.357895 8 1 0 -1.325740 2.989941 0.875894 9 6 0 1.256989 -0.191106 -0.466561 10 6 0 -1.546094 -0.053346 0.352514 11 8 0 -1.456501 -0.230627 1.541930 12 8 0 0.960583 -1.351485 -0.626195 13 8 0 -2.165649 -0.944542 -0.491240 14 8 0 2.466399 0.181760 0.069271 15 6 0 3.362738 -0.897985 0.454711 16 1 0 4.296298 -0.366455 0.666384 17 1 0 2.960012 -1.390350 1.345752 18 1 0 3.471244 -1.611355 -0.368662 19 6 0 -2.393363 -2.282488 0.033187 20 1 0 -2.751187 -2.239123 1.067138 21 1 0 -3.147031 -2.689099 -0.647566 22 1 0 -1.442482 -2.825351 -0.037015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527748 0.000000 3 C 2.109956 1.582645 0.000000 4 C 1.342191 2.112288 1.527175 0.000000 5 H 1.065020 2.338763 3.173390 2.245631 0.000000 6 H 2.222537 1.113257 2.254840 2.854424 2.837354 7 H 2.892108 2.262900 1.109177 2.239575 3.920944 8 H 2.242719 3.175589 2.341839 1.064479 2.907675 9 C 2.603948 1.505034 2.645734 3.296411 3.116027 10 C 3.208945 2.604299 1.507489 2.559368 4.203381 11 O 3.605931 3.337513 2.455746 2.968484 4.456871 12 O 3.710871 2.449263 3.175782 4.163466 4.308411 13 O 4.297990 3.330889 2.329417 3.704859 5.319688 14 O 2.800798 2.350280 3.677609 3.837363 2.824681 15 C 4.226422 3.709764 4.935499 5.196896 4.172382 16 H 4.580382 4.339464 5.663137 5.689328 4.265634 17 H 4.558435 4.109679 5.063464 5.330336 4.600835 18 H 4.844948 4.023600 5.275115 5.786739 4.897111 19 C 5.475547 4.484756 3.676159 4.951055 6.436562 20 H 5.743254 4.992532 4.055064 5.095488 6.674289 21 H 6.277844 5.209275 4.334135 5.694693 7.276627 22 H 5.514671 4.396150 3.970867 5.248363 6.387332 6 7 8 9 10 6 H 0.000000 7 H 2.444486 0.000000 8 H 3.871914 2.848306 0.000000 9 C 2.130135 3.424065 4.311813 0.000000 10 C 3.431754 2.165948 3.095816 2.923549 0.000000 11 O 4.329405 3.272818 3.291316 3.376186 1.205888 12 O 2.909766 3.810489 5.131425 1.208230 2.987719 13 O 3.849383 2.416798 4.249077 3.504673 1.374774 14 O 2.895689 4.545458 4.787154 1.374342 4.029342 15 C 4.188498 5.805828 6.105341 2.404703 4.982016 16 H 4.747411 6.545798 6.551077 3.248340 5.859189 17 H 4.788383 6.014978 6.146169 2.760970 4.804070 18 H 4.291445 6.009055 6.762536 2.632416 5.302939 19 C 5.055185 3.871314 5.445042 4.236591 2.406016 20 H 5.719933 4.386720 5.423244 4.755216 2.596258 21 H 5.614780 4.266561 6.155447 5.066373 3.241968 22 H 4.947763 4.306933 5.887669 3.796170 2.801157 11 12 13 14 15 11 O 0.000000 12 O 3.435024 0.000000 13 O 2.268556 3.155494 0.000000 14 O 4.210456 2.258760 4.799854 0.000000 15 C 4.985226 2.672895 5.608927 1.455279 0.000000 16 H 5.820630 3.710531 6.590224 2.001404 1.094927 17 H 4.570452 2.808523 5.463121 2.084368 1.094791 18 H 5.462549 2.537178 5.677519 2.101609 1.094812 19 C 2.713696 3.542669 1.454984 5.448955 5.935253 20 H 2.436327 4.175226 2.108871 5.837775 6.289180 21 H 3.700793 4.319973 2.007742 6.345572 6.841067 22 H 3.037409 2.879954 2.065607 4.932886 5.200642 16 17 18 19 20 16 H 0.000000 17 H 1.815369 0.000000 18 H 1.817089 1.802614 0.000000 19 C 6.987395 5.583669 5.916546 0.000000 20 H 7.303050 5.780642 6.416717 1.094976 0.000000 21 H 7.907231 6.554086 6.711250 1.093971 1.816420 22 H 6.282877 4.832517 5.072325 1.097179 1.809841 21 22 21 H 0.000000 22 H 1.815716 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3019575 0.7736085 0.5699228 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9009019531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000597 0.000165 0.000242 Rot= 1.000000 0.000044 0.000007 0.000079 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205975912131 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.10D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=2.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.23D-07 Max=5.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.93D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120378 0.000131361 -0.000356935 2 6 0.000016365 0.000085974 -0.000279166 3 6 0.000159983 -0.000130619 0.000248609 4 6 0.000356256 -0.000245237 0.000354036 5 1 -0.000000560 0.000023902 -0.000071876 6 1 -0.000025581 -0.000006974 -0.000023389 7 1 -0.000002469 0.000008121 0.000043261 8 1 0.000050942 -0.000050971 0.000062374 9 6 0.000145057 0.000195726 -0.000158284 10 6 0.000160245 -0.000315356 0.000026535 11 8 -0.000243565 -0.000538557 0.000036900 12 8 0.000126682 0.000241581 0.000264208 13 8 0.000462380 -0.000387110 -0.000209329 14 8 0.000264319 0.000377061 -0.000421150 15 6 -0.000073329 0.000278552 0.000266563 16 1 -0.000012733 0.000017698 0.000043693 17 1 -0.000037337 0.000044843 0.000009323 18 1 0.000012651 0.000012146 0.000041036 19 6 -0.001096691 0.000151998 0.000094780 20 1 -0.000110583 0.000072429 -0.000028103 21 1 -0.000087925 0.000066733 0.000000010 22 1 -0.000184487 -0.000033301 0.000056907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096691 RMS 0.000235076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.020414729 at pt 36 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 7.28293 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623514 2.289651 0.007765 2 6 0 0.484688 1.040712 -0.861064 3 6 0 -1.049682 1.099326 -0.478085 4 6 0 -0.682141 2.353563 0.312063 5 1 0 1.509259 2.837274 0.230950 6 1 0 0.659144 1.226502 -1.944554 7 1 0 -1.711850 1.266443 -1.352322 8 1 0 -1.319829 2.983511 0.886216 9 6 0 1.258980 -0.188672 -0.468570 10 6 0 -1.544093 -0.057267 0.352845 11 8 0 -1.458673 -0.235832 1.542418 12 8 0 0.962127 -1.349478 -0.623796 13 8 0 -2.161598 -0.947367 -0.493447 14 8 0 2.468952 0.185564 0.065143 15 6 0 3.362187 -0.894084 0.458154 16 1 0 4.295215 -0.363019 0.673173 17 1 0 2.954444 -1.383810 1.348394 18 1 0 3.473994 -1.609663 -0.362853 19 6 0 -2.408110 -2.280602 0.034433 20 1 0 -2.770832 -2.229292 1.066359 21 1 0 -3.163075 -2.680480 -0.648898 22 1 0 -1.463712 -2.835280 -0.028528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527739 0.000000 3 C 2.110097 1.582529 0.000000 4 C 1.342169 2.112178 1.527263 0.000000 5 H 1.065010 2.338777 3.173543 2.245616 0.000000 6 H 2.223310 1.113061 2.255392 2.856858 2.837270 7 H 2.889761 2.262094 1.109362 2.238818 3.917882 8 H 2.242700 3.175490 2.341891 1.064487 2.907662 9 C 2.602459 1.504979 2.643662 3.292461 3.115817 10 C 3.213351 2.606738 1.507513 2.560610 4.209060 11 O 3.615069 3.344091 2.456085 2.970141 4.469066 12 O 3.709014 2.448929 3.172577 4.158360 4.307997 13 O 4.299576 3.330230 2.329280 3.705911 5.321978 14 O 2.799306 2.350838 3.675710 3.832829 2.824902 15 C 4.223665 3.709956 4.931006 5.188945 4.172290 16 H 4.578298 4.341021 5.659662 5.681927 4.266027 17 H 4.552454 4.106057 5.053218 5.316643 4.599434 18 H 4.844300 4.025997 5.274044 5.782398 4.897758 19 C 5.484402 4.494588 3.678575 4.952931 6.448027 20 H 5.750047 5.000629 4.053067 5.092558 6.684846 21 H 6.282648 5.215214 4.333882 5.693862 7.283574 22 H 5.533782 4.417317 3.981789 5.258416 6.409661 6 7 8 9 10 6 H 0.000000 7 H 2.444166 0.000000 8 H 3.875136 2.848343 0.000000 9 C 2.130973 3.424063 4.306791 0.000000 10 C 3.432254 2.165167 3.095336 2.923903 0.000000 11 O 4.333884 3.271154 3.288472 3.381115 1.205929 12 O 2.910649 3.811030 5.124671 1.208176 2.984087 13 O 3.845518 2.416794 4.250158 3.503797 1.374701 14 O 2.897903 4.544955 4.780955 1.374385 4.030666 15 C 4.192414 5.804443 6.094281 2.404144 4.978247 16 H 4.753954 6.545427 6.540135 3.248492 5.856075 17 H 4.788072 6.007663 6.128337 2.757592 4.794546 18 H 4.297556 6.011989 6.755602 2.633757 5.301260 19 C 5.062037 3.871614 5.442497 4.251674 2.406477 20 H 5.724757 4.380824 5.413979 4.770694 2.594548 21 H 5.617170 4.263691 6.151010 5.078996 3.241271 22 H 4.967469 4.317190 5.892010 3.822463 2.805220 11 12 13 14 15 11 O 0.000000 12 O 3.434089 0.000000 13 O 2.268289 3.152196 0.000000 14 O 4.217364 2.258653 4.799745 0.000000 15 C 4.984939 2.671757 5.605407 1.455324 0.000000 16 H 5.820566 3.710082 6.587329 2.001470 1.094900 17 H 4.564110 2.803576 5.454974 2.084555 1.094812 18 H 5.463394 2.538752 5.675878 2.101459 1.094808 19 C 2.712293 3.557914 1.454971 5.465222 5.949647 20 H 2.433572 4.191142 2.108907 5.855706 6.306077 21 H 3.699075 4.334684 2.007685 6.359543 6.855350 22 H 3.037273 2.906311 2.065770 4.959850 5.224404 16 17 18 19 20 16 H 0.000000 17 H 1.815380 0.000000 18 H 1.817106 1.802584 0.000000 19 C 7.001406 5.593542 5.933561 0.000000 20 H 7.318920 5.794235 6.436181 1.095021 0.000000 21 H 7.921148 6.564645 6.728979 1.093991 1.816462 22 H 6.306322 4.850029 5.098514 1.097050 1.809575 21 22 21 H 0.000000 22 H 1.815670 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3041720 0.7716673 0.5694786 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8399660469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000596 0.000193 0.000237 Rot= 1.000000 0.000045 0.000013 0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206073073243 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.06D-05 Max=2.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.23D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.96D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098216 0.000081153 -0.000283787 2 6 0.000015034 0.000047624 -0.000227369 3 6 0.000137347 -0.000129282 0.000206191 4 6 0.000300015 -0.000223223 0.000289858 5 1 -0.000000829 0.000016686 -0.000057548 6 1 -0.000021285 -0.000007020 -0.000018501 7 1 -0.000001226 0.000004586 0.000036039 8 1 0.000042990 -0.000043780 0.000050264 9 6 0.000144369 0.000148376 -0.000139468 10 6 0.000126100 -0.000274485 0.000028375 11 8 -0.000183770 -0.000476523 0.000033263 12 8 0.000177855 0.000174878 0.000210661 13 8 0.000310754 -0.000311101 -0.000153199 14 8 0.000245418 0.000341725 -0.000377312 15 6 -0.000017674 0.000295615 0.000237991 16 1 -0.000009453 0.000023199 0.000038005 17 1 -0.000027004 0.000043447 0.000008275 18 1 0.000017079 0.000015489 0.000038417 19 6 -0.001006004 0.000165674 0.000064229 20 1 -0.000101425 0.000065543 -0.000030766 21 1 -0.000075671 0.000061345 -0.000003522 22 1 -0.000170837 -0.000019927 0.000049906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006004 RMS 0.000205082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.022679991 at pt 36 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17334 NET REACTION COORDINATE UP TO THIS POINT = 7.45627 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625439 2.290518 0.003708 2 6 0 0.485013 1.041141 -0.864241 3 6 0 -1.047798 1.097242 -0.475187 4 6 0 -0.678448 2.350243 0.316229 5 1 0 1.510916 2.840644 0.221696 6 1 0 0.655738 1.225354 -1.948416 7 1 0 -1.712542 1.267194 -1.347147 8 1 0 -1.314253 2.977233 0.895695 9 6 0 1.261219 -0.186594 -0.470549 10 6 0 -1.542318 -0.061125 0.353236 11 8 0 -1.460474 -0.241074 1.542883 12 8 0 0.964409 -1.347892 -0.621638 13 8 0 -2.158675 -0.949752 -0.495348 14 8 0 2.471625 0.189488 0.061015 15 6 0 3.362385 -0.889445 0.461608 16 1 0 4.294568 -0.358242 0.679816 17 1 0 2.950023 -1.376650 1.351128 18 1 0 3.477839 -1.607266 -0.356924 19 6 0 -2.423495 -2.278284 0.035426 20 1 0 -2.791488 -2.219364 1.065115 21 1 0 -3.179181 -2.671593 -0.650952 22 1 0 -1.485507 -2.844280 -0.020010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527743 0.000000 3 C 2.110206 1.582409 0.000000 4 C 1.342146 2.112085 1.527341 0.000000 5 H 1.065002 2.338793 3.173660 2.245606 0.000000 6 H 2.224023 1.112886 2.255848 2.859029 2.837230 7 H 2.887586 2.261315 1.109542 2.238117 3.915060 8 H 2.242682 3.175403 2.341940 1.064492 2.907664 9 C 2.601004 1.504933 2.641934 3.288901 3.115401 10 C 3.217385 2.609082 1.507530 2.561706 4.214239 11 O 3.623404 3.350111 2.456420 2.971729 4.480143 12 O 3.707288 2.448705 3.170032 4.153888 4.307403 13 O 4.301127 3.329988 2.329085 3.706710 5.324205 14 O 2.797501 2.351178 3.673944 3.828440 2.824430 15 C 4.220511 3.710029 4.926888 5.181221 4.171218 16 H 4.575540 4.342246 5.656265 5.674415 4.265146 17 H 4.546137 4.102420 5.043623 5.303447 4.596979 18 H 4.843445 4.028453 5.273493 5.778385 4.897702 19 C 5.492809 4.504153 3.680685 4.954524 6.458925 20 H 5.756823 5.008868 4.051279 5.089900 6.695201 21 H 6.286991 5.220747 4.333336 5.692798 7.289944 22 H 5.551829 4.437586 3.991787 5.267587 6.430811 6 7 8 9 10 6 H 0.000000 7 H 2.443773 0.000000 8 H 3.878003 2.848369 0.000000 9 C 2.131735 3.424205 4.302264 0.000000 10 C 3.432795 2.164419 3.094817 2.924754 0.000000 11 O 4.337964 3.269661 3.285990 3.385925 1.205960 12 O 2.911565 3.811969 5.118721 1.208113 2.981582 13 O 3.842319 2.416495 4.250795 3.504097 1.374645 14 O 2.899702 4.544406 4.775048 1.374439 4.032361 15 C 4.196014 5.803239 6.083632 2.403709 4.975337 16 H 4.759880 6.544922 6.529232 3.248694 5.853561 17 H 4.787605 6.000843 6.111282 2.754415 4.786181 18 H 4.303584 6.015240 6.749135 2.635265 5.300647 19 C 5.068805 3.871353 5.439755 4.267117 2.406921 20 H 5.729818 4.374839 5.405141 4.786946 2.593298 21 H 5.619271 4.260254 6.146487 5.091651 3.240718 22 H 4.986542 4.326321 5.895579 3.848478 2.808646 11 12 13 14 15 11 O 0.000000 12 O 3.433695 0.000000 13 O 2.268060 3.150892 0.000000 14 O 4.224065 2.258595 4.800738 0.000000 15 C 4.984929 2.670934 5.603705 1.455344 0.000000 16 H 5.820578 3.709872 6.585989 2.001511 1.094877 17 H 4.558376 2.799160 5.448900 2.084718 1.094832 18 H 5.464676 2.540606 5.676423 2.101301 1.094802 19 C 2.711099 3.574249 1.454939 5.482039 5.965477 20 H 2.431767 4.208487 2.108889 5.874619 6.324798 21 H 3.697876 4.349986 2.007581 6.373719 6.870657 22 H 3.036435 2.933125 2.065995 4.986904 5.249323 16 17 18 19 20 16 H 0.000000 17 H 1.815384 0.000000 18 H 1.817123 1.802558 0.000000 19 C 7.016706 5.605239 5.952306 0.000000 20 H 7.336513 5.810071 6.457656 1.095057 0.000000 21 H 7.935960 6.576651 6.747974 1.094015 1.816508 22 H 6.330830 4.869074 5.126258 1.096925 1.809310 21 22 21 H 0.000000 22 H 1.815610 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3067068 0.7694619 0.5689400 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7680313585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000585 0.000221 0.000226 Rot= 1.000000 0.000045 0.000019 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206158523186 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=3.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=3.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.22D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080008 0.000041215 -0.000222598 2 6 0.000016001 0.000016174 -0.000182024 3 6 0.000117735 -0.000127284 0.000167107 4 6 0.000248542 -0.000202927 0.000233372 5 1 -0.000000827 0.000011043 -0.000045399 6 1 -0.000017180 -0.000007120 -0.000014406 7 1 -0.000000103 0.000001691 0.000029236 8 1 0.000035547 -0.000037394 0.000039930 9 6 0.000142712 0.000109002 -0.000118385 10 6 0.000095712 -0.000238558 0.000026400 11 8 -0.000128197 -0.000423069 0.000026446 12 8 0.000217167 0.000119802 0.000165686 13 8 0.000172719 -0.000241352 -0.000107349 14 8 0.000224749 0.000308780 -0.000325517 15 6 0.000032577 0.000304679 0.000205907 16 1 -0.000006053 0.000027298 0.000031809 17 1 -0.000017268 0.000040968 0.000007479 18 1 0.000020347 0.000018326 0.000034914 19 6 -0.000920071 0.000173371 0.000041841 20 1 -0.000092444 0.000058956 -0.000032142 21 1 -0.000065097 0.000055439 -0.000005683 22 1 -0.000156577 -0.000009039 0.000043375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920071 RMS 0.000179705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.024640493 at pt 36 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17332 NET REACTION COORDINATE UP TO THIS POINT = 7.62959 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627219 2.290900 0.000117 2 6 0 0.485392 1.041149 -0.867094 3 6 0 -1.045973 1.094941 -0.472559 4 6 0 -0.675026 2.346837 0.319996 5 1 0 1.512427 2.843253 0.213488 6 1 0 0.652683 1.224017 -1.951874 7 1 0 -1.713005 1.267460 -1.342486 8 1 0 -1.309122 2.971148 0.904212 9 6 0 1.263705 -0.184886 -0.472412 10 6 0 -1.540800 -0.064897 0.353637 11 8 0 -1.461812 -0.246359 1.543268 12 8 0 0.967439 -1.346734 -0.619728 13 8 0 -2.157060 -0.951633 -0.496937 14 8 0 2.474379 0.193504 0.057061 15 6 0 3.363423 -0.884105 0.464953 16 1 0 4.294476 -0.352149 0.686046 17 1 0 2.947038 -1.369018 1.353873 18 1 0 3.482735 -1.604112 -0.351089 19 6 0 -2.439421 -2.275548 0.036198 20 1 0 -2.812962 -2.209409 1.063476 21 1 0 -3.195267 -2.662589 -0.653602 22 1 0 -1.507670 -2.852214 -0.011545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527759 0.000000 3 C 2.110287 1.582286 0.000000 4 C 1.342123 2.112006 1.527412 0.000000 5 H 1.064995 2.338811 3.173746 2.245601 0.000000 6 H 2.224670 1.112733 2.256205 2.860931 2.837231 7 H 2.885595 2.260567 1.109715 2.237476 3.912491 8 H 2.242664 3.175327 2.341986 1.064495 2.907678 9 C 2.599598 1.504894 2.640562 3.285758 3.114794 10 C 3.221034 2.611316 1.507540 2.562646 4.218906 11 O 3.630847 3.355462 2.456740 2.973229 4.490001 12 O 3.705717 2.448581 3.168164 4.150089 4.306652 13 O 4.302708 3.330278 2.328857 3.707251 5.326443 14 O 2.795409 2.351305 3.672324 3.824229 2.823294 15 C 4.217054 3.709989 4.923243 5.173883 4.169247 16 H 4.572197 4.343115 5.653037 5.666963 4.263063 17 H 4.539737 4.098939 5.034986 5.291108 4.593671 18 H 4.842358 4.030848 5.273408 5.774714 4.896929 19 C 5.500730 4.513419 3.682490 4.955812 6.469208 20 H 5.763537 5.017207 4.049740 5.087525 6.705286 21 H 6.290930 5.225945 4.332583 5.691559 7.295787 22 H 5.568618 4.456741 4.000717 5.275732 6.450579 6 7 8 9 10 6 H 0.000000 7 H 2.443301 0.000000 8 H 3.880512 2.848390 0.000000 9 C 2.132407 3.424491 4.298265 0.000000 10 C 3.433372 2.163715 3.094249 2.926090 0.000000 11 O 4.341556 3.268382 3.283909 3.390455 1.205981 12 O 2.912464 3.813289 5.113632 1.208043 2.980236 13 O 3.839915 2.415888 4.250932 3.505729 1.374610 14 O 2.901095 4.543820 4.769470 1.374500 4.034401 15 C 4.199208 5.802258 6.073599 2.403410 4.973419 16 H 4.765037 6.544304 6.518605 3.248934 5.851791 17 H 4.787051 5.994779 6.095419 2.751562 4.779319 18 H 4.309294 6.018680 6.743195 2.636857 5.301106 19 C 5.075479 3.870576 5.436805 4.282837 2.407336 20 H 5.735106 4.368888 5.396765 4.803838 2.592528 21 H 5.621204 4.256401 6.141931 5.104339 3.240339 22 H 5.004764 4.334200 5.898269 3.873959 2.811333 11 12 13 14 15 11 O 0.000000 12 O 3.433749 0.000000 13 O 2.267866 3.151774 0.000000 14 O 4.230353 2.258594 4.802966 0.000000 15 C 4.985216 2.670449 5.604064 1.455341 0.000000 16 H 5.820728 3.709909 6.586437 2.001528 1.094860 17 H 4.553481 2.795426 5.445321 2.084851 1.094849 18 H 5.466317 2.542661 5.679286 2.101141 1.094792 19 C 2.710090 3.591605 1.454892 5.499280 5.982721 20 H 2.430921 4.227152 2.108814 5.894306 6.345266 21 H 3.697197 4.365861 2.007433 6.388051 6.886987 22 H 3.034803 2.960156 2.066282 5.013763 5.275230 16 17 18 19 20 16 H 0.000000 17 H 1.815380 0.000000 18 H 1.817136 1.802536 0.000000 19 C 7.033288 5.618897 5.972667 0.000000 20 H 7.355783 5.828224 6.480986 1.095084 0.000000 21 H 7.951669 6.590234 6.768131 1.094041 1.816558 22 H 6.356246 4.889648 5.155307 1.096806 1.809048 21 22 21 H 0.000000 22 H 1.815538 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095572 0.7669997 0.5682999 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6847638788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000566 0.000247 0.000210 Rot= 1.000000 0.000045 0.000022 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206234041521 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.72D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.21D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064892 0.000011017 -0.000172559 2 6 0.000018289 -0.000008569 -0.000142850 3 6 0.000100606 -0.000124424 0.000132057 4 6 0.000201628 -0.000183646 0.000184181 5 1 -0.000000670 0.000006838 -0.000035300 6 1 -0.000013386 -0.000007216 -0.000011058 7 1 0.000000815 -0.000000621 0.000022983 8 1 0.000028623 -0.000031665 0.000031235 9 6 0.000139944 0.000077371 -0.000096180 10 6 0.000069963 -0.000207721 0.000021723 11 8 -0.000076911 -0.000378761 0.000017169 12 8 0.000245511 0.000075869 0.000129577 13 8 0.000053782 -0.000178785 -0.000071671 14 8 0.000203402 0.000278762 -0.000270308 15 6 0.000075501 0.000305795 0.000172410 16 1 -0.000002738 0.000029893 0.000025521 17 1 -0.000008576 0.000037678 0.000006970 18 1 0.000022484 0.000020406 0.000030692 19 6 -0.000840679 0.000176335 0.000026870 20 1 -0.000083933 0.000052827 -0.000032256 21 1 -0.000056406 0.000049442 -0.000006703 22 1 -0.000142138 -0.000000823 0.000037495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840679 RMS 0.000159061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 37 Maximum DWI gradient std dev = 0.025979367 at pt 95 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17330 NET REACTION COORDINATE UP TO THIS POINT = 7.80289 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628822 2.290838 -0.002994 2 6 0 0.485846 1.040755 -0.869579 3 6 0 -1.044222 1.092444 -0.470261 4 6 0 -0.671948 2.343388 0.323297 5 1 0 1.513751 2.845156 0.206370 6 1 0 0.650066 1.222482 -1.954887 7 1 0 -1.713206 1.267228 -1.338445 8 1 0 -1.304559 2.965318 0.911648 9 6 0 1.266419 -0.183538 -0.474071 10 6 0 -1.539547 -0.068560 0.353998 11 8 0 -1.462591 -0.251694 1.543517 12 8 0 0.971180 -1.345989 -0.618050 13 8 0 -2.156848 -0.952971 -0.498221 14 8 0 2.477170 0.197568 0.053449 15 6 0 3.365334 -0.878166 0.468064 16 1 0 4.295025 -0.344877 0.691610 17 1 0 2.945686 -1.361109 1.356541 18 1 0 3.488553 -1.600215 -0.345575 19 6 0 -2.455750 -2.272426 0.036795 20 1 0 -2.834982 -2.199496 1.061544 21 1 0 -3.211255 -2.653608 -0.656675 22 1 0 -1.529975 -2.859004 -0.003226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527783 0.000000 3 C 2.110346 1.582161 0.000000 4 C 1.342098 2.111941 1.527476 0.000000 5 H 1.064989 2.338829 3.173807 2.245601 0.000000 6 H 2.225246 1.112604 2.256465 2.862564 2.837262 7 H 2.883799 2.259857 1.109879 2.236901 3.910187 8 H 2.242645 3.175259 2.342030 1.064496 2.907702 9 C 2.598265 1.504863 2.639547 3.283050 3.114027 10 C 3.224287 2.613415 1.507542 2.563429 4.223052 11 O 3.637330 3.360039 2.457039 2.974644 4.498561 12 O 3.704323 2.448543 3.166961 4.146987 4.305781 13 O 4.304358 3.331168 2.328614 3.707533 5.328744 14 O 2.793090 2.351237 3.670868 3.820249 2.821574 15 C 4.213429 3.709852 4.920157 5.167109 4.166530 16 H 4.568426 4.343631 5.650079 5.659791 4.259959 17 H 4.533532 4.095775 5.027573 5.279978 4.589770 18 H 4.841045 4.033057 5.273709 5.771409 4.895488 19 C 5.508134 4.522352 3.684002 4.956791 6.478838 20 H 5.770119 5.025571 4.048472 5.085423 6.715007 21 H 6.294524 5.230889 4.331708 5.690202 7.301160 22 H 5.584020 4.474620 4.008494 5.282775 6.468821 6 7 8 9 10 6 H 0.000000 7 H 2.442756 0.000000 8 H 3.882662 2.848407 0.000000 9 C 2.132980 3.424913 4.294816 0.000000 10 C 3.433969 2.163065 3.093641 2.927860 0.000000 11 O 4.344576 3.267359 3.282286 3.394525 1.205992 12 O 2.913296 3.814944 5.109436 1.207968 2.980009 13 O 3.838390 2.414970 4.250543 3.508755 1.374598 14 O 2.902098 4.543213 4.764286 1.374568 4.036727 15 C 4.201916 5.801531 6.064408 2.403242 4.972558 16 H 4.769307 6.543611 6.508545 3.249199 5.850860 17 H 4.786478 5.989689 6.081158 2.749136 4.774211 18 H 4.314454 6.022152 6.737850 2.638439 5.302562 19 C 5.082054 3.869342 5.433652 4.298718 2.407710 20 H 5.740588 4.363084 5.388875 4.821171 2.592231 21 H 5.623098 4.252284 6.137382 5.117045 3.240145 22 H 5.021961 4.340757 5.900046 3.898670 2.813232 11 12 13 14 15 11 O 0.000000 12 O 3.434107 0.000000 13 O 2.267703 3.154897 0.000000 14 O 4.236018 2.258647 4.806474 0.000000 15 C 4.985772 2.670295 5.606585 1.455317 0.000000 16 H 5.821045 3.710172 6.588788 2.001523 1.094849 17 H 4.549579 2.792474 5.444499 2.084953 1.094865 18 H 5.468181 2.544807 5.684432 2.100985 1.094781 19 C 2.709231 3.609841 1.454835 5.516778 6.001248 20 H 2.430985 4.246926 2.108686 5.914484 6.367264 21 H 3.697007 4.382251 2.007249 6.402473 6.904257 22 H 3.032329 2.987139 2.066628 5.040144 5.301875 16 17 18 19 20 16 H 0.000000 17 H 1.815371 0.000000 18 H 1.817146 1.802519 0.000000 19 C 7.051041 5.634513 5.994398 0.000000 20 H 7.376548 5.848593 6.505860 1.095101 0.000000 21 H 7.968208 6.605416 6.789245 1.094070 1.816611 22 H 6.382339 4.911639 5.185304 1.096693 1.808792 21 22 21 H 0.000000 22 H 1.815458 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3126951 0.7643109 0.5675581 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5907956634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000540 0.000269 0.000188 Rot= 1.000000 0.000045 0.000024 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206301382299 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.76D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.04D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.20D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052015 -0.000010293 -0.000132506 2 6 0.000021263 -0.000026842 -0.000109689 3 6 0.000085792 -0.000120870 0.000101404 4 6 0.000159331 -0.000165323 0.000141990 5 1 -0.000000495 0.000003898 -0.000027070 6 1 -0.000009985 -0.000007231 -0.000008391 7 1 0.000001508 -0.000002453 0.000017406 8 1 0.000022281 -0.000026575 0.000024031 9 6 0.000136148 0.000053012 -0.000074217 10 6 0.000049428 -0.000182083 0.000015545 11 8 -0.000030274 -0.000343120 0.000006161 12 8 0.000263574 0.000042593 0.000102043 13 8 -0.000042824 -0.000124375 -0.000044981 14 8 0.000182676 0.000251798 -0.000216070 15 6 0.000109816 0.000299725 0.000139822 16 1 0.000000271 0.000031041 0.000019568 17 1 -0.000001228 0.000033954 0.000006657 18 1 0.000023594 0.000021579 0.000026029 19 6 -0.000769087 0.000175741 0.000018002 20 1 -0.000076139 0.000047262 -0.000031215 21 1 -0.000049615 0.000043749 -0.000006883 22 1 -0.000128049 0.000004811 0.000032366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769087 RMS 0.000142856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 39 Maximum DWI gradient std dev = 0.026456650 at pt 71 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17330 NET REACTION COORDINATE UP TO THIS POINT = 7.97618 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630209 2.290405 -0.005633 2 6 0 0.486392 1.040005 -0.871673 3 6 0 -1.042557 1.089783 -0.468334 4 6 0 -0.669281 2.339954 0.326080 5 1 0 1.514841 2.846455 0.200349 6 1 0 0.647953 1.220773 -1.957432 7 1 0 -1.713129 1.266498 -1.335099 8 1 0 -1.300679 2.959804 0.917918 9 6 0 1.269325 -0.182520 -0.475452 10 6 0 -1.538541 -0.072102 0.354272 11 8 0 -1.462733 -0.257083 1.543582 12 8 0 0.975546 -1.345611 -0.616572 13 8 0 -2.158020 -0.953765 -0.499225 14 8 0 2.479957 0.201631 0.050312 15 6 0 3.368083 -0.871782 0.470839 16 1 0 4.296249 -0.336666 0.696317 17 1 0 2.946026 -1.353136 1.359053 18 1 0 3.495096 -1.595654 -0.340575 19 6 0 -2.472319 -2.268965 0.037274 20 1 0 -2.857233 -2.189682 1.059439 21 1 0 -3.227086 -2.644760 -0.659975 22 1 0 -1.552204 -2.864651 0.004856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527812 0.000000 3 C 2.110387 1.582038 0.000000 4 C 1.342074 2.111885 1.527533 0.000000 5 H 1.064986 2.338846 3.173849 2.245605 0.000000 6 H 2.225747 1.112499 2.256634 2.863931 2.837315 7 H 2.882204 2.259194 1.110034 2.236391 3.908153 8 H 2.242626 3.175199 2.342072 1.064495 2.907732 9 C 2.597029 1.504840 2.638865 3.280781 3.113145 10 C 3.227142 2.615354 1.507534 2.564064 4.226678 11 O 3.642825 3.363775 2.457316 2.975984 4.505793 12 O 3.703123 2.448573 3.166364 4.144567 4.304836 13 O 4.306100 3.332679 2.328369 3.707568 5.331134 14 O 2.790641 2.351006 3.669594 3.816566 2.819406 15 C 4.209799 3.709638 4.917676 5.161058 4.163286 16 H 4.564437 4.343826 5.647479 5.653128 4.256109 17 H 4.527778 4.093050 5.021553 5.270332 4.585570 18 H 4.839548 4.034980 5.274296 5.768491 4.893500 19 C 5.515014 4.530942 3.685247 4.957468 6.487801 20 H 5.776488 5.033875 4.047472 5.083557 6.724266 21 H 6.297837 5.235669 4.330786 5.688765 7.306126 22 H 5.598003 4.491159 4.015121 5.288729 6.485500 6 7 8 9 10 6 H 0.000000 7 H 2.442151 0.000000 8 H 3.884461 2.848418 0.000000 9 C 2.133447 3.425446 4.291923 0.000000 10 C 3.434568 2.162476 3.093013 2.929974 0.000000 11 O 4.346971 3.266619 3.281171 3.397970 1.205994 12 O 2.914026 3.816853 5.106120 1.207891 2.980772 13 O 3.837769 2.413748 4.249630 3.513130 1.374606 14 O 2.902744 4.542607 4.759566 1.374638 4.039264 15 C 4.204092 5.801066 6.056259 2.403193 4.972730 16 H 4.772636 6.542890 6.499340 3.249472 5.850792 17 H 4.785940 5.985705 6.068819 2.747194 4.770952 18 H 4.318879 6.025496 6.733162 2.639924 5.304859 19 C 5.088538 3.867722 5.430313 4.314631 2.408036 20 H 5.746221 4.357518 5.381459 4.838706 2.592365 21 H 5.625093 4.248035 6.132857 5.129756 3.240132 22 H 5.038050 4.346005 5.900951 3.922442 2.814357 11 12 13 14 15 11 O 0.000000 12 O 3.434584 0.000000 13 O 2.267565 3.160151 0.000000 14 O 4.240882 2.258748 4.811213 0.000000 15 C 4.986524 2.670433 5.611200 1.455275 0.000000 16 H 5.821517 3.710622 6.593005 2.001499 1.094843 17 H 4.546707 2.790330 5.446465 2.085024 1.094878 18 H 5.470091 2.546926 5.691654 2.100841 1.094768 19 C 2.708485 3.628757 1.454773 5.534352 6.020831 20 H 2.431864 4.267513 2.108512 5.934840 6.390452 21 H 3.697243 4.399067 2.007039 6.416915 6.922316 22 H 3.029041 3.013831 2.067026 5.065814 5.328967 16 17 18 19 20 16 H 0.000000 17 H 1.815360 0.000000 18 H 1.817152 1.802505 0.000000 19 C 7.069769 5.651930 6.017156 0.000000 20 H 7.398502 5.870894 6.531845 1.095110 0.000000 21 H 7.985449 6.622090 6.811048 1.094099 1.816665 22 H 6.408839 4.934835 5.215833 1.096588 1.808544 21 22 21 H 0.000000 22 H 1.815374 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160718 0.7614445 0.5667227 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4877068686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000510 0.000285 0.000162 Rot= 1.000000 0.000044 0.000024 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206362141817 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.79D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.04D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.20D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040611 -0.000023964 -0.000100965 2 6 0.000024465 -0.000039130 -0.000082269 3 6 0.000073267 -0.000116908 0.000075202 4 6 0.000121880 -0.000148244 0.000106442 5 1 -0.000000430 0.000002003 -0.000020484 6 1 -0.000007021 -0.000007102 -0.000006310 7 1 0.000002015 -0.000003905 0.000012597 8 1 0.000016621 -0.000022176 0.000018134 9 6 0.000131526 0.000035157 -0.000053798 10 6 0.000034125 -0.000161489 0.000008921 11 8 0.000011274 -0.000314986 -0.000005878 12 8 0.000272355 0.000019113 0.000082220 13 8 -0.000116572 -0.000078854 -0.000025473 14 8 0.000163840 0.000227697 -0.000166401 15 6 0.000135061 0.000287825 0.000110185 16 1 0.000002789 0.000030941 0.000014298 17 1 0.000004648 0.000030192 0.000006361 18 1 0.000023832 0.000021850 0.000021296 19 6 -0.000705725 0.000172738 0.000013681 20 1 -0.000069177 0.000042326 -0.000029242 21 1 -0.000044521 0.000038656 -0.000006511 22 1 -0.000114864 0.000008260 0.000027993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705725 RMS 0.000130396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 13 Maximum DWI gradient std dev = 0.026036412 at pt 71 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17331 NET REACTION COORDINATE UP TO THIS POINT = 8.14949 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631347 2.289695 -0.007823 2 6 0 0.487039 1.038973 -0.873373 3 6 0 -1.040985 1.086993 -0.466801 4 6 0 -0.667078 2.336586 0.328325 5 1 0 1.515649 2.847284 0.195387 6 1 0 0.646382 1.218936 -1.959510 7 1 0 -1.712777 1.265284 -1.332481 8 1 0 -1.297563 2.954641 0.923000 9 6 0 1.272382 -0.181775 -0.476512 10 6 0 -1.537736 -0.075521 0.354425 11 8 0 -1.462192 -0.262533 1.543429 12 8 0 0.980413 -1.345528 -0.615247 13 8 0 -2.160461 -0.954051 -0.499984 14 8 0 2.482717 0.205644 0.047718 15 6 0 3.371571 -0.865129 0.473222 16 1 0 4.298124 -0.327813 0.700081 17 1 0 2.947962 -1.345294 1.361354 18 1 0 3.502135 -1.590568 -0.336210 19 6 0 -2.488977 -2.265220 0.037691 20 1 0 -2.879419 -2.180004 1.057281 21 1 0 -3.242736 -2.636106 -0.663312 22 1 0 -1.574192 -2.869236 0.012626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527844 0.000000 3 C 2.110415 1.581918 0.000000 4 C 1.342051 2.111838 1.527585 0.000000 5 H 1.064984 2.338862 3.173878 2.245614 0.000000 6 H 2.226170 1.112417 2.256723 2.865049 2.837380 7 H 2.880808 2.258581 1.110178 2.235945 3.906385 8 H 2.242605 3.175145 2.342112 1.064492 2.907767 9 C 2.595912 1.504821 2.638472 3.278934 3.112206 10 C 3.229612 2.617117 1.507518 2.564563 4.229804 11 O 3.647349 3.366653 2.457572 2.977265 4.511731 12 O 3.702115 2.448651 3.166266 4.142766 4.303868 13 O 4.307935 3.334790 2.328130 3.707369 5.333618 14 O 2.788176 2.350655 3.668513 3.813248 2.816965 15 C 4.206323 3.709373 4.915799 5.155837 4.159766 16 H 4.560453 4.343758 5.645297 5.647164 4.251838 17 H 4.522665 4.090828 5.016958 5.262309 4.581344 18 H 4.837945 4.036563 5.275067 5.765976 4.891141 19 C 5.521390 4.539207 3.686261 4.957863 6.496122 20 H 5.782572 5.042051 4.046719 5.081871 6.732987 21 H 6.300928 5.240377 4.329871 5.687268 7.310756 22 H 5.610650 4.506414 4.020684 5.293685 6.500702 6 7 8 9 10 6 H 0.000000 7 H 2.441505 0.000000 8 H 3.885931 2.848425 0.000000 9 C 2.133811 3.426053 4.289564 0.000000 10 C 3.435155 2.161956 3.092384 2.932322 0.000000 11 O 4.348726 3.266172 3.280586 3.400673 1.205990 12 O 2.914635 3.818905 5.103609 1.207814 2.982324 13 O 3.838029 2.412245 4.248218 3.518718 1.374634 14 O 2.903076 4.542022 4.755378 1.374708 4.041926 15 C 4.205731 5.800847 6.049277 2.403240 4.973820 16 H 4.775048 6.542187 6.491219 3.249741 5.851529 17 H 4.785466 5.982839 6.058554 2.745741 4.769456 18 H 4.322470 6.028579 6.729163 2.641247 5.307791 19 C 5.094962 3.865789 5.426803 4.330470 2.408311 20 H 5.751965 4.352244 5.374466 4.856222 2.592869 21 H 5.627319 4.243749 6.128339 5.142463 3.240279 22 H 5.053061 4.350032 5.901089 3.945211 2.814782 11 12 13 14 15 11 O 0.000000 12 O 3.434979 0.000000 13 O 2.267447 3.167275 0.000000 14 O 4.244838 2.258888 4.817051 0.000000 15 C 4.987357 2.670802 5.617688 1.455222 0.000000 16 H 5.822091 3.711205 6.598914 2.001464 1.094840 17 H 4.544775 2.788942 5.451022 2.085066 1.094889 18 H 5.471861 2.548919 5.700612 2.100712 1.094755 19 C 2.707820 3.648127 1.454710 5.551848 6.041189 20 H 2.433427 4.288590 2.108301 5.955085 6.414429 21 H 3.697822 4.416207 2.006814 6.431324 6.940974 22 H 3.025029 3.040052 2.067465 5.090642 5.356227 16 17 18 19 20 16 H 0.000000 17 H 1.815348 0.000000 18 H 1.817153 1.802496 0.000000 19 C 7.089221 5.670860 6.040561 0.000000 20 H 7.421276 5.894707 6.558467 1.095112 0.000000 21 H 8.003226 6.640046 6.833259 1.094127 1.816719 22 H 6.435490 4.958966 5.246501 1.096492 1.808304 21 22 21 H 0.000000 22 H 1.815290 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3196285 0.7584585 0.5658080 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3777084955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000479 0.000296 0.000136 Rot= 1.000000 0.000044 0.000023 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206417648144 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.21D-06 Max=3.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.19D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030152 -0.000031539 -0.000076327 2 6 0.000027533 -0.000046194 -0.000060115 3 6 0.000062943 -0.000112794 0.000053228 4 6 0.000089467 -0.000132737 0.000077017 5 1 -0.000000552 0.000000896 -0.000015273 6 1 -0.000004506 -0.000006803 -0.000004695 7 1 0.000002391 -0.000005069 0.000008600 8 1 0.000011725 -0.000018509 0.000013341 9 6 0.000126365 0.000022775 -0.000035833 10 6 0.000023561 -0.000145427 0.000002667 11 8 0.000047421 -0.000292868 -0.000018369 12 8 0.000273282 0.000004016 0.000068822 13 8 -0.000169385 -0.000042351 -0.000011257 14 8 0.000147767 0.000206117 -0.000123623 15 6 0.000151634 0.000271756 0.000084827 16 1 0.000004711 0.000029895 0.000009915 17 1 0.000009077 0.000026696 0.000005925 18 1 0.000023386 0.000021373 0.000016875 19 6 -0.000650141 0.000168287 0.000012423 20 1 -0.000063035 0.000038062 -0.000026642 21 1 -0.000040786 0.000034319 -0.000005825 22 1 -0.000103009 0.000010098 0.000024319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650141 RMS 0.000120763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 15 Maximum DWI gradient std dev = 0.024925552 at pt 71 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17334 NET REACTION COORDINATE UP TO THIS POINT = 8.32283 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632214 2.288803 -0.009602 2 6 0 0.487794 1.037744 -0.874702 3 6 0 -1.039503 1.084104 -0.465661 4 6 0 -0.665362 2.333318 0.330042 5 1 0 1.516136 2.847789 0.191408 6 1 0 0.645355 1.217038 -1.961148 7 1 0 -1.712167 1.263615 -1.330580 8 1 0 -1.295252 2.949831 0.926938 9 6 0 1.275549 -0.181234 -0.477237 10 6 0 -1.537072 -0.078831 0.354434 11 8 0 -1.460953 -0.268050 1.543043 12 8 0 0.985639 -1.345656 -0.614018 13 8 0 -2.163990 -0.953895 -0.500535 14 8 0 2.485443 0.209570 0.045671 15 6 0 3.375658 -0.858379 0.475203 16 1 0 4.300580 -0.318618 0.702923 17 1 0 2.951278 -1.337723 1.363422 18 1 0 3.509451 -1.585118 -0.332517 19 6 0 -2.505605 -2.261248 0.038099 20 1 0 -2.901301 -2.170473 1.055176 21 1 0 -3.258218 -2.627657 -0.666523 22 1 0 -1.595845 -2.872898 0.020039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527875 0.000000 3 C 2.110433 1.581802 0.000000 4 C 1.342029 2.111797 1.527632 0.000000 5 H 1.064983 2.338876 3.173896 2.245625 0.000000 6 H 2.226519 1.112356 2.256746 2.865940 2.837447 7 H 2.879604 2.258024 1.110310 2.235561 3.904869 8 H 2.242585 3.175096 2.342152 1.064488 2.907803 9 C 2.594927 1.504807 2.638309 3.277469 3.111262 10 C 3.231720 2.618702 1.507497 2.564944 4.232465 11 O 3.650966 3.368709 2.457810 2.978497 4.516462 12 O 3.701286 2.448756 3.166535 4.141486 4.302920 13 O 4.309856 3.337452 2.327902 3.706954 5.336189 14 O 2.785807 2.350226 3.667630 3.810347 2.814426 15 C 4.203127 3.709082 4.914480 5.151489 4.156205 16 H 4.556670 4.343496 5.643553 5.642019 4.247459 17 H 4.518289 4.089107 5.013692 5.255901 4.577309 18 H 4.836324 4.037794 5.275931 5.763869 4.888606 19 C 5.527309 4.547196 3.687087 4.957999 6.503857 20 H 5.788318 5.050055 4.046172 5.080292 6.741127 21 H 6.303855 5.245103 4.328997 5.685711 7.315122 22 H 5.622124 4.520535 4.025330 5.297790 6.514603 6 7 8 9 10 6 H 0.000000 7 H 2.440840 0.000000 8 H 3.887103 2.848426 0.000000 9 C 2.134081 3.426694 4.287690 0.000000 10 C 3.435722 2.161503 3.091768 2.934791 0.000000 11 O 4.349871 3.266009 3.280518 3.402574 1.205980 12 O 2.915125 3.820984 5.101786 1.207739 2.984429 13 O 3.839109 2.410491 4.246347 3.525333 1.374676 14 O 2.903143 4.541476 4.751769 1.374774 4.044642 15 C 4.206865 5.800835 6.043503 2.403358 4.975661 16 H 4.776628 6.541538 6.484310 3.249995 5.852958 17 H 4.785065 5.980997 6.050343 2.744733 4.769501 18 H 4.325224 6.031310 6.725857 2.642376 5.311139 19 C 5.101374 3.863611 5.423129 4.346165 2.408540 20 H 5.757796 4.347279 5.367807 4.873545 2.593670 21 H 5.629886 4.239486 6.123784 5.155177 3.240557 22 H 5.067115 4.352981 5.900593 3.967019 2.814620 11 12 13 14 15 11 O 0.000000 12 O 3.435107 0.000000 13 O 2.267345 3.175928 0.000000 14 O 4.247856 2.259054 4.823818 0.000000 15 C 4.988144 2.671335 5.625735 1.455162 0.000000 16 H 5.822682 3.711869 6.606251 2.001421 1.094841 17 H 4.543594 2.788201 5.457804 2.085086 1.094898 18 H 5.473327 2.550727 5.710920 2.100601 1.094743 19 C 2.707211 3.667745 1.454648 5.569161 6.062043 20 H 2.435535 4.309854 2.108063 5.975008 6.438803 21 H 3.698660 4.433577 2.006581 6.445674 6.960043 22 H 3.020426 3.065707 2.067936 5.114604 5.383429 16 17 18 19 20 16 H 0.000000 17 H 1.815337 0.000000 18 H 1.817152 1.802490 0.000000 19 C 7.109145 5.690953 6.064273 0.000000 20 H 7.444497 5.919558 6.585293 1.095108 0.000000 21 H 8.021375 6.659012 6.855639 1.094155 1.816771 22 H 6.462082 4.983750 5.276999 1.096405 1.808073 21 22 21 H 0.000000 22 H 1.815211 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3233090 0.7554089 0.5648314 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2631845672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000451 0.000301 0.000110 Rot= 1.000000 0.000043 0.000021 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206468917337 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.85D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.19D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020388 -0.000034647 -0.000057073 2 6 0.000030259 -0.000049108 -0.000042571 3 6 0.000054625 -0.000108617 0.000035073 4 6 0.000062039 -0.000119002 0.000053056 5 1 -0.000000870 0.000000346 -0.000011181 6 1 -0.000002423 -0.000006346 -0.000003431 7 1 0.000002693 -0.000005998 0.000005385 8 1 0.000007628 -0.000015564 0.000009454 9 6 0.000120884 0.000014786 -0.000020788 10 6 0.000016867 -0.000133157 -0.000002775 11 8 0.000078119 -0.000275291 -0.000030745 12 8 0.000268060 -0.000004513 0.000060385 13 8 -0.000204690 -0.000014256 -0.000000744 14 8 0.000134734 0.000186758 -0.000088664 15 6 0.000160641 0.000253185 0.000064236 16 1 0.000006048 0.000028220 0.000006467 17 1 0.000012189 0.000023613 0.000005310 18 1 0.000022443 0.000020378 0.000013047 19 6 -0.000601320 0.000163116 0.000013045 20 1 -0.000057597 0.000034451 -0.000023742 21 1 -0.000038031 0.000030749 -0.000004980 22 1 -0.000092686 0.000010900 0.000021234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601320 RMS 0.000113075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.023459485 at pt 71 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 8.49620 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632801 2.287813 -0.011014 2 6 0 0.488657 1.036399 -0.875698 3 6 0 -1.038099 1.081141 -0.464895 4 6 0 -0.664134 2.330167 0.331269 5 1 0 1.516280 2.848101 0.188316 6 1 0 0.644852 1.215145 -1.962389 7 1 0 -1.711324 1.261525 -1.329353 8 1 0 -1.293743 2.945347 0.929824 9 6 0 1.278791 -0.180830 -0.477642 10 6 0 -1.536487 -0.082056 0.354288 11 8 0 -1.459032 -0.273642 1.542417 12 8 0 0.991094 -1.345913 -0.612833 13 8 0 -2.168407 -0.953370 -0.500915 14 8 0 2.488141 0.213384 0.044126 15 6 0 3.380198 -0.851666 0.476813 16 1 0 4.303516 -0.309335 0.704942 17 1 0 2.955699 -1.330504 1.365258 18 1 0 3.516864 -1.579459 -0.329461 19 6 0 -2.522126 -2.257095 0.038540 20 1 0 -2.922717 -2.161078 1.053209 21 1 0 -3.273570 -2.619391 -0.669489 22 1 0 -1.617133 -2.875794 0.027074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527905 0.000000 3 C 2.110444 1.581691 0.000000 4 C 1.342010 2.111760 1.527676 0.000000 5 H 1.064984 2.338888 3.173907 2.245639 0.000000 6 H 2.226797 1.112315 2.256717 2.866633 2.837510 7 H 2.878577 2.257520 1.110431 2.235233 3.903584 8 H 2.242565 3.175050 2.342191 1.064482 2.907838 9 C 2.594079 1.504795 2.638317 3.276340 3.110358 10 C 3.233502 2.620117 1.507474 2.565219 4.234708 11 O 3.653760 3.370012 2.458032 2.979691 4.520105 12 O 3.700612 2.448868 3.167034 4.140613 4.302024 13 O 4.311848 3.340603 2.327687 3.706343 5.338833 14 O 2.783627 2.349759 3.666943 3.807893 2.811945 15 C 4.200297 3.708785 4.913645 5.147996 4.152793 16 H 4.553232 4.343107 5.642234 5.637743 4.243228 17 H 4.514665 4.087837 5.011579 5.250984 4.573604 18 H 4.834772 4.038704 5.276820 5.762160 4.886074 19 C 5.532831 4.554970 3.687764 4.957903 6.511082 20 H 5.793696 5.057866 4.045789 5.078747 6.748674 21 H 6.306661 5.249921 4.328178 5.684083 7.319287 22 H 5.632627 4.533718 4.029224 5.301205 6.527423 6 7 8 9 10 6 H 0.000000 7 H 2.440174 0.000000 8 H 3.888013 2.848423 0.000000 9 C 2.134268 3.427330 4.286243 0.000000 10 C 3.436271 2.161116 3.091171 2.937288 0.000000 11 O 4.350457 3.266106 3.280927 3.403664 1.205966 12 O 2.915511 3.822983 5.100509 1.207669 2.986859 13 O 3.840936 2.408525 4.244060 3.532780 1.374730 14 O 2.902989 4.540985 4.748760 1.374836 4.047359 15 C 4.207557 5.800983 6.038895 2.403522 4.978063 16 H 4.777502 6.540968 6.478645 3.250228 5.854934 17 H 4.784724 5.980021 6.044028 2.744094 4.770789 18 H 4.327207 6.033649 6.723215 2.643310 5.314705 19 C 5.107829 3.861246 5.419292 4.361685 2.408730 20 H 5.763702 4.342613 5.361377 4.890558 2.594698 21 H 5.632876 4.235274 6.119136 5.167918 3.240933 22 H 5.080386 4.355017 5.899596 3.987975 2.813991 11 12 13 14 15 11 O 0.000000 12 O 3.434820 0.000000 13 O 2.267255 3.185760 0.000000 14 O 4.249970 2.259237 4.831337 0.000000 15 C 4.988765 2.671970 5.635008 1.455100 0.000000 16 H 5.823195 3.712568 6.614731 2.001375 1.094844 17 H 4.542928 2.787966 5.466378 2.085088 1.094906 18 H 5.474361 2.552324 5.722210 2.100507 1.094732 19 C 2.706640 3.687446 1.454589 5.586240 6.083152 20 H 2.438055 4.331063 2.107805 5.994472 6.463244 21 H 3.699677 4.451103 2.006347 6.459967 6.979362 22 H 3.015370 3.090771 2.068427 5.137761 5.410423 16 17 18 19 20 16 H 0.000000 17 H 1.815327 0.000000 18 H 1.817148 1.802486 0.000000 19 C 7.129323 5.711858 6.088022 0.000000 20 H 7.467843 5.944998 6.611978 1.095101 0.000000 21 H 8.039755 6.678714 6.878014 1.094181 1.816820 22 H 6.488474 5.008937 5.307120 1.096327 1.807850 21 22 21 H 0.000000 22 H 1.815139 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3270676 0.7523416 0.5638101 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1463170820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000427 0.000302 0.000088 Rot= 1.000000 0.000043 0.000019 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206516679047 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.18D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011332 -0.000034763 -0.000041946 2 6 0.000032489 -0.000048960 -0.000028901 3 6 0.000048014 -0.000104421 0.000020247 4 6 0.000039307 -0.000107061 0.000033827 5 1 -0.000001336 0.000000148 -0.000007974 6 1 -0.000000736 -0.000005770 -0.000002425 7 1 0.000002949 -0.000006725 0.000002872 8 1 0.000004296 -0.000013269 0.000006306 9 6 0.000115254 0.000010081 -0.000008686 10 6 0.000013059 -0.000123826 -0.000007239 11 8 0.000103577 -0.000260970 -0.000042550 12 8 0.000258401 -0.000008320 0.000055501 13 8 -0.000226343 0.000006638 0.000007213 14 8 0.000124476 0.000169400 -0.000061332 15 6 0.000163573 0.000233530 0.000048229 16 1 0.000006882 0.000026200 0.000003890 17 1 0.000014171 0.000020961 0.000004580 18 1 0.000021187 0.000019084 0.000009938 19 6 -0.000558043 0.000157650 0.000014698 20 1 -0.000052730 0.000031421 -0.000020800 21 1 -0.000035924 0.000027865 -0.000004074 22 1 -0.000083856 0.000011106 0.000018624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558043 RMS 0.000106645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 13 Maximum DWI gradient std dev = 0.021939750 at pt 71 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 8.66959 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633112 2.286791 -0.012104 2 6 0 0.489626 1.035005 -0.876407 3 6 0 -1.036764 1.078123 -0.464476 4 6 0 -0.663372 2.327135 0.332056 5 1 0 1.516076 2.848325 0.186007 6 1 0 0.644832 1.213318 -1.963283 7 1 0 -1.710274 1.259056 -1.328737 8 1 0 -1.293003 2.941148 0.931776 9 6 0 1.282085 -0.180504 -0.477759 10 6 0 -1.535930 -0.085219 0.353983 11 8 0 -1.456462 -0.279319 1.541554 12 8 0 0.996667 -1.346230 -0.611648 13 8 0 -2.173527 -0.952548 -0.501154 14 8 0 2.490826 0.217076 0.043010 15 6 0 3.385052 -0.845088 0.478106 16 1 0 4.306828 -0.300153 0.706281 17 1 0 2.960944 -1.323669 1.366884 18 1 0 3.524245 -1.573724 -0.326962 19 6 0 -2.538496 -2.252799 0.039044 20 1 0 -2.943565 -2.151799 1.051438 21 1 0 -3.288843 -2.611265 -0.672128 22 1 0 -1.638063 -2.878074 0.033727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527932 0.000000 3 C 2.110452 1.581585 0.000000 4 C 1.341993 2.111726 1.527717 0.000000 5 H 1.064985 2.338899 3.173915 2.245655 0.000000 6 H 2.227012 1.112288 2.256649 2.867154 2.837563 7 H 2.877712 2.257070 1.110541 2.234957 3.902507 8 H 2.242546 3.175007 2.342230 1.064476 2.907871 9 C 2.593366 1.504784 2.638442 3.275494 3.109524 10 C 3.234995 2.621380 1.507450 2.565402 4.236583 11 O 3.655830 3.370644 2.458242 2.980852 4.522792 12 O 3.700063 2.448973 3.167647 4.140039 4.301201 13 O 4.313898 3.344184 2.327488 3.705554 5.341535 14 O 2.781701 2.349285 3.666447 3.805898 2.809636 15 C 4.197874 3.708497 4.913212 5.145296 4.149661 16 H 4.550225 4.342647 5.641302 5.634321 4.239327 17 H 4.511744 4.086944 5.010405 5.247372 4.570301 18 H 4.833359 4.039340 5.277689 5.760828 4.883686 19 C 5.538014 4.562590 3.688329 4.957595 6.517869 20 H 5.798692 5.065482 4.045526 5.077169 6.755635 21 H 6.309384 5.254888 4.327420 5.682366 7.323303 22 H 5.642355 4.546162 4.032525 5.304076 6.539375 6 7 8 9 10 6 H 0.000000 7 H 2.439522 0.000000 8 H 3.888698 2.848415 0.000000 9 C 2.134388 3.427931 4.285158 0.000000 10 C 3.436807 2.160791 3.090591 2.939741 0.000000 11 O 4.350550 3.266434 3.281761 3.403972 1.205950 12 O 2.915818 3.824823 5.099643 1.207603 2.989421 13 O 3.843429 2.406385 4.241400 3.540883 1.374791 14 O 2.902655 4.540557 4.746350 1.374892 4.050043 15 C 4.207876 5.801246 6.035362 2.403710 4.980850 16 H 4.777801 6.540486 6.474179 3.250437 5.857314 17 H 4.784422 5.979727 6.039375 2.743739 4.773008 18 H 4.328529 6.035594 6.721188 2.644066 5.318336 19 C 5.114378 3.858744 5.415284 4.377023 2.408886 20 H 5.769675 4.338223 5.355071 4.907195 2.595888 21 H 5.636340 4.231123 6.114342 5.180710 3.241376 22 H 5.093049 4.356302 5.898211 4.008212 2.813012 11 12 13 14 15 11 O 0.000000 12 O 3.434009 0.000000 13 O 2.267174 3.196456 0.000000 14 O 4.251249 2.259428 4.839455 0.000000 15 C 4.989115 2.672655 5.645201 1.455040 0.000000 16 H 5.823541 3.713271 6.624087 2.001329 1.094847 17 H 4.542538 2.788096 5.476322 2.085078 1.094913 18 H 5.474877 2.553713 5.734179 2.100428 1.094723 19 C 2.706096 3.707108 1.454534 5.603069 6.104330 20 H 2.440875 4.352037 2.107536 6.013410 6.487495 21 H 3.700808 4.468733 2.006117 6.474219 6.998807 22 H 3.009991 3.115262 2.068930 5.160210 5.437112 16 17 18 19 20 16 H 0.000000 17 H 1.815320 0.000000 18 H 1.817144 1.802484 0.000000 19 C 7.149580 5.733261 6.111623 0.000000 20 H 7.491057 5.970640 6.638277 1.095090 0.000000 21 H 8.058255 6.698904 6.900276 1.094205 1.816867 22 H 6.514579 5.034317 5.336745 1.096256 1.807635 21 22 21 H 0.000000 22 H 1.815074 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3308715 0.7492910 0.5627591 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0288987855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000409 0.000300 0.000071 Rot= 1.000000 0.000042 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206561439573 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.90D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.18D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003117 -0.000033071 -0.000029991 2 6 0.000034156 -0.000046755 -0.000018395 3 6 0.000042760 -0.000100212 0.000008273 4 6 0.000020817 -0.000096797 0.000018593 5 1 -0.000001885 0.000000152 -0.000005458 6 1 0.000000607 -0.000005121 -0.000001614 7 1 0.000003174 -0.000007271 0.000000953 8 1 0.000001652 -0.000011514 0.000003767 9 6 0.000109568 0.000007686 0.000000721 10 6 0.000011230 -0.000116634 -0.000010737 11 8 0.000124153 -0.000248896 -0.000053455 12 8 0.000245829 -0.000009036 0.000052960 13 8 -0.000237880 0.000021803 0.000013392 14 8 0.000116420 0.000153876 -0.000040733 15 6 0.000161965 0.000213878 0.000036242 16 1 0.000007328 0.000024050 0.000002052 17 1 0.000015235 0.000018693 0.000003838 18 1 0.000019772 0.000017659 0.000007538 19 6 -0.000519158 0.000152109 0.000016814 20 1 -0.000048319 0.000028866 -0.000017985 21 1 -0.000034211 0.000025540 -0.000003166 22 1 -0.000076330 0.000010997 0.000016389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519158 RMS 0.000101010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.020562546 at pt 71 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17342 NET REACTION COORDINATE UP TO THIS POINT = 8.84301 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633160 2.285782 -0.012913 2 6 0 0.490695 1.033614 -0.876873 3 6 0 -1.035482 1.075061 -0.464372 4 6 0 -0.663044 2.324215 0.332459 5 1 0 1.515532 2.848536 0.184383 6 1 0 0.645251 1.211600 -1.963882 7 1 0 -1.709047 1.256251 -1.328665 8 1 0 -1.292978 2.937183 0.932917 9 6 0 1.285409 -0.180210 -0.477625 10 6 0 -1.535358 -0.088343 0.353522 11 8 0 -1.453285 -0.285091 1.540462 12 8 0 1.002275 -1.346554 -0.610429 13 8 0 -2.179195 -0.951490 -0.501278 14 8 0 2.493514 0.220643 0.042243 15 6 0 3.390105 -0.838704 0.479144 16 1 0 4.310418 -0.291197 0.707089 17 1 0 2.966761 -1.317213 1.368333 18 1 0 3.531510 -1.568010 -0.324920 19 6 0 -2.554693 -2.248385 0.039635 20 1 0 -2.963794 -2.142614 1.049905 21 1 0 -3.304081 -2.603238 -0.674391 22 1 0 -1.658662 -2.879862 0.040008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527955 0.000000 3 C 2.110457 1.581484 0.000000 4 C 1.341978 2.111693 1.527755 0.000000 5 H 1.064987 2.338909 3.173921 2.245670 0.000000 6 H 2.227171 1.112275 2.256554 2.867530 2.837603 7 H 2.876990 2.256667 1.110640 2.234726 3.901615 8 H 2.242526 3.174965 2.342268 1.064470 2.907901 9 C 2.592779 1.504772 2.638640 3.274882 3.108780 10 C 3.236235 2.622508 1.507427 2.565505 4.238136 11 O 3.657269 3.370690 2.458441 2.981985 4.524648 12 O 3.699613 2.449063 3.168281 4.139671 4.300458 13 O 4.315990 3.348137 2.327305 3.704602 5.344281 14 O 2.780064 2.348826 3.666129 3.804353 2.807574 15 C 4.195865 3.708226 4.913099 5.143306 4.146884 16 H 4.547686 4.342159 5.640712 5.631701 4.235862 17 H 4.509446 4.086348 5.009963 5.244856 4.567413 18 H 4.832132 4.039760 5.278512 5.759848 4.881540 19 C 5.542909 4.570109 3.688810 4.957091 6.524284 20 H 5.803306 5.072908 4.045349 5.075504 6.762031 21 H 6.312047 5.260040 4.326723 5.680547 7.327210 22 H 5.651472 4.558037 4.035365 5.306525 6.550641 6 7 8 9 10 6 H 0.000000 7 H 2.438896 0.000000 8 H 3.889192 2.848403 0.000000 9 C 2.134454 3.428477 4.284373 0.000000 10 C 3.437335 2.160522 3.090026 2.942103 0.000000 11 O 4.350214 3.266962 3.282965 3.403546 1.205932 12 O 2.916068 3.826451 5.099069 1.207543 2.991968 13 O 3.846513 2.404106 4.238405 3.549495 1.374857 14 O 2.902173 4.540197 4.744514 1.374941 4.052675 15 C 4.207891 5.801583 6.032786 2.403907 4.983875 16 H 4.777650 6.540096 6.470817 3.250622 5.859970 17 H 4.784136 5.979941 6.036128 2.743589 4.775880 18 H 4.329309 6.037167 6.719717 2.644669 5.321921 19 C 5.121056 3.856142 5.411100 4.392186 2.409014 20 H 5.775714 4.334082 5.348800 4.923424 2.597192 21 H 5.640301 4.227039 6.109357 5.193573 3.241864 22 H 5.105258 4.356976 5.896527 4.027856 2.811774 11 12 13 14 15 11 O 0.000000 12 O 3.432609 0.000000 13 O 2.267099 3.207763 0.000000 14 O 4.251782 2.259620 4.848043 0.000000 15 C 4.989119 2.673353 5.656064 1.454983 0.000000 16 H 5.823643 3.713952 6.634095 2.001285 1.094851 17 H 4.542214 2.788470 5.487264 2.085060 1.094919 18 H 5.474825 2.554914 5.746595 2.100363 1.094716 19 C 2.705569 3.726647 1.454484 5.619653 6.125438 20 H 2.443906 4.372656 2.107259 6.031797 6.511373 21 H 3.702003 4.486429 2.005894 6.488449 7.018287 22 H 3.004393 3.139217 2.069437 5.182056 5.463444 16 17 18 19 20 16 H 0.000000 17 H 1.815314 0.000000 18 H 1.817139 1.802483 0.000000 19 C 7.169786 5.754909 6.134955 0.000000 20 H 7.513948 5.996179 6.664029 1.095078 0.000000 21 H 8.076794 6.719378 6.922364 1.094228 1.816911 22 H 6.540344 5.059729 5.365819 1.096191 1.807428 21 22 21 H 0.000000 22 H 1.815018 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3346994 0.7462802 0.5616907 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9122989323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000396 0.000296 0.000057 Rot= 1.000000 0.000042 0.000016 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206603548696 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.92D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.17D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004125 -0.000030441 -0.000020518 2 6 0.000035247 -0.000043326 -0.000010421 3 6 0.000038546 -0.000095977 -0.000001284 4 6 0.000006050 -0.000088006 0.000006677 5 1 -0.000002454 0.000000254 -0.000003489 6 1 0.000001647 -0.000004451 -0.000000956 7 1 0.000003365 -0.000007652 -0.000000481 8 1 -0.000000399 -0.000010180 0.000001732 9 6 0.000103882 0.000006790 0.000007808 10 6 0.000010631 -0.000110931 -0.000013335 11 8 0.000140282 -0.000238308 -0.000063272 12 8 0.000231583 -0.000007926 0.000051807 13 8 -0.000242163 0.000032655 0.000018315 14 8 0.000109903 0.000140036 -0.000025667 15 6 0.000157185 0.000194965 0.000027565 16 1 0.000007491 0.000021911 0.000000809 17 1 0.000015590 0.000016743 0.000003168 18 1 0.000018308 0.000016213 0.000005754 19 6 -0.000483714 0.000146568 0.000019022 20 1 -0.000044276 0.000026675 -0.000015392 21 1 -0.000032714 0.000023648 -0.000002288 22 1 -0.000069866 0.000010737 0.000014446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483714 RMS 0.000095887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 17 Maximum DWI gradient std dev = 0.019423248 at pt 95 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17343 NET REACTION COORDINATE UP TO THIS POINT = 9.01644 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632964 2.284814 -0.013480 2 6 0 0.491855 1.032261 -0.877140 3 6 0 -1.034245 1.071966 -0.464548 4 6 0 -0.663110 2.321395 0.332531 5 1 0 1.514667 2.848782 0.183354 6 1 0 0.646058 1.210021 -1.964232 7 1 0 -1.707669 1.253152 -1.329067 8 1 0 -1.293599 2.933408 0.933367 9 6 0 1.288751 -0.179915 -0.477280 10 6 0 -1.534744 -0.091448 0.352913 11 8 0 -1.449550 -0.290965 1.539151 12 8 0 1.007856 -1.346850 -0.609153 13 8 0 -2.185289 -0.950241 -0.501305 14 8 0 2.496215 0.224089 0.041750 15 6 0 3.395267 -0.832545 0.479991 16 1 0 4.314200 -0.282541 0.707508 17 1 0 2.972939 -1.311109 1.369638 18 1 0 3.538610 -1.562387 -0.323235 19 6 0 -2.570705 -2.243873 0.040323 20 1 0 -2.983378 -2.133506 1.048632 21 1 0 -3.319317 -2.595269 -0.676255 22 1 0 -1.678957 -2.881258 0.045926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527975 0.000000 3 C 2.110462 1.581388 0.000000 4 C 1.341965 2.111661 1.527792 0.000000 5 H 1.064990 2.338918 3.173925 2.245686 0.000000 6 H 2.227281 1.112271 2.256441 2.867785 2.837630 7 H 2.876396 2.256310 1.110730 2.234537 3.900884 8 H 2.242508 3.174924 2.342306 1.064463 2.907927 9 C 2.592307 1.504759 2.638878 3.274462 3.108131 10 C 3.237255 2.623519 1.507407 2.565535 4.239411 11 O 3.658164 3.370228 2.458632 2.983092 4.525790 12 O 3.699237 2.449131 3.168874 4.139434 4.299797 13 O 4.318114 3.352412 2.327139 3.703500 5.347056 14 O 2.778730 2.348395 3.665976 3.803233 2.805798 15 C 4.194253 3.707978 4.913236 5.141935 4.144492 16 H 4.545617 4.341674 5.640414 5.629805 4.232883 17 H 4.507679 4.085973 5.010072 5.243237 4.564923 18 H 4.831116 4.040015 5.279279 5.759187 4.879691 19 C 5.547558 4.577561 3.689227 4.956407 6.530379 20 H 5.807544 5.080150 4.045230 5.073715 6.767888 21 H 6.314666 5.265393 4.326083 5.678615 7.331031 22 H 5.660107 4.569476 4.037849 5.308643 6.561363 6 7 8 9 10 6 H 0.000000 7 H 2.438303 0.000000 8 H 3.889526 2.848390 0.000000 9 C 2.134479 3.428958 4.283834 0.000000 10 C 3.437859 2.160303 3.089471 2.944345 0.000000 11 O 4.349508 3.267660 3.284490 3.402443 1.205913 12 O 2.916286 3.827840 5.098693 1.207489 2.994398 13 O 3.850118 2.401719 4.235106 3.558501 1.374926 14 O 2.901570 4.539906 4.743214 1.374984 4.055245 15 C 4.207665 5.801962 6.031037 2.404101 4.987020 16 H 4.777154 6.539793 6.468442 3.250784 5.862797 17 H 4.783845 5.980513 6.034038 2.743575 4.779175 18 H 4.329662 6.038410 6.718739 2.645151 5.325387 19 C 5.127883 3.853472 5.406733 4.407180 2.409120 20 H 5.781810 4.330166 5.342495 4.939232 2.598570 21 H 5.644760 4.223023 6.104154 5.206517 3.242377 22 H 5.117128 4.357153 5.894608 4.047010 2.810352 11 12 13 14 15 11 O 0.000000 12 O 3.430590 0.000000 13 O 2.267029 3.219488 0.000000 14 O 4.251653 2.259809 4.856999 0.000000 15 C 4.988725 2.674037 5.667397 1.454931 0.000000 16 H 5.823445 3.714601 6.644577 2.001244 1.094855 17 H 4.541788 2.788987 5.498906 2.085039 1.094924 18 H 5.474188 2.555957 5.759292 2.100309 1.094709 19 C 2.705056 3.746007 1.454437 5.636002 6.146379 20 H 2.447079 4.392839 2.106980 6.049629 6.534751 21 H 3.703225 4.504163 2.005678 6.502671 7.037736 22 H 2.998662 3.162674 2.069942 5.203390 5.489389 16 17 18 19 20 16 H 0.000000 17 H 1.815310 0.000000 18 H 1.817134 1.802483 0.000000 19 C 7.189845 5.776602 6.157948 0.000000 20 H 7.536384 6.021387 6.689135 1.095065 0.000000 21 H 8.095313 6.739973 6.944251 1.094250 1.816952 22 H 6.565741 5.085049 5.394322 1.096133 1.807227 21 22 21 H 0.000000 22 H 1.814970 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3385384 0.7433242 0.5606146 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7975103486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000387 0.000292 0.000048 Rot= 1.000000 0.000042 0.000015 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206643251331 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=8.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.17D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010311 -0.000027446 -0.000013036 2 6 0.000035779 -0.000039307 -0.000004450 3 6 0.000035100 -0.000091708 -0.000008795 4 6 -0.000005503 -0.000080458 -0.000002526 5 1 -0.000002994 0.000000386 -0.000001955 6 1 0.000002433 -0.000003795 -0.000000421 7 1 0.000003521 -0.000007882 -0.000001526 8 1 -0.000001951 -0.000009164 0.000000116 9 6 0.000098225 0.000006779 0.000012968 10 6 0.000010706 -0.000106215 -0.000015114 11 8 0.000152404 -0.000228662 -0.000071914 12 8 0.000216604 -0.000005893 0.000051315 13 8 -0.000241355 0.000040387 0.000022335 14 8 0.000104332 0.000127709 -0.000014895 15 6 0.000150328 0.000177243 0.000021493 16 1 0.000007454 0.000019875 0.000000020 17 1 0.000015428 0.000015053 0.000002615 18 1 0.000016870 0.000014815 0.000004469 19 6 -0.000450975 0.000141041 0.000021084 20 1 -0.000040542 0.000024750 -0.000013057 21 1 -0.000031317 0.000022082 -0.000001460 22 1 -0.000064235 0.000010409 0.000012735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450975 RMS 0.000091103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 11 Maximum DWI gradient std dev = 0.018569279 at pt 95 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 9.18989 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632546 2.283902 -0.013840 2 6 0 0.493096 1.030967 -0.877244 3 6 0 -1.033043 1.068846 -0.464972 4 6 0 -0.663526 2.318660 0.332323 5 1 0 1.513506 2.849090 0.182836 6 1 0 0.647202 1.208596 -1.964376 7 1 0 -1.706162 1.249802 -1.329880 8 1 0 -1.294796 2.929782 0.933233 9 6 0 1.292097 -0.179598 -0.476760 10 6 0 -1.534070 -0.094546 0.352164 11 8 0 -1.445304 -0.296945 1.537633 12 8 0 1.013372 -1.347095 -0.607812 13 8 0 -2.191714 -0.948837 -0.501246 14 8 0 2.498935 0.227423 0.041467 15 6 0 3.400468 -0.826618 0.480700 16 1 0 4.318105 -0.274216 0.707656 17 1 0 2.979317 -1.305324 1.370835 18 1 0 3.545521 -1.556894 -0.321815 19 6 0 -2.586527 -2.239276 0.041114 20 1 0 -3.002313 -2.124462 1.047631 21 1 0 -3.334575 -2.587326 -0.677712 22 1 0 -1.698971 -2.882336 0.051492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527991 0.000000 3 C 2.110466 1.581298 0.000000 4 C 1.341954 2.111630 1.527827 0.000000 5 H 1.064993 2.338927 3.173930 2.245700 0.000000 6 H 2.227349 1.112275 2.256316 2.867939 2.837643 7 H 2.875914 2.255993 1.110810 2.234383 3.900294 8 H 2.242489 3.174883 2.342343 1.064455 2.907949 9 C 2.591936 1.504745 2.639134 3.274198 3.107579 10 C 3.238086 2.624429 1.507389 2.565503 4.240446 11 O 3.658592 3.369329 2.458815 2.984181 4.526320 12 O 3.698915 2.449176 3.169384 4.139276 4.299213 13 O 4.320255 3.356963 2.326989 3.702260 5.349848 14 O 2.777692 2.348000 3.665971 3.802504 2.804318 15 C 4.193005 3.707755 4.913563 5.141093 4.142485 16 H 4.543992 4.341210 5.640359 5.628546 4.230396 17 H 4.506351 4.085757 5.010579 5.242335 4.562796 18 H 4.830319 4.040152 5.279986 5.758810 4.878161 19 C 5.551989 4.584970 3.689595 4.955554 6.536193 20 H 5.811419 5.087215 4.045146 5.071777 6.773235 21 H 6.317249 5.270951 4.325495 5.676563 7.334784 22 H 5.668355 4.580573 4.040054 5.310496 6.571644 6 7 8 9 10 6 H 0.000000 7 H 2.437746 0.000000 8 H 3.889726 2.848374 0.000000 9 C 2.134473 3.429367 4.283496 0.000000 10 C 3.438384 2.160130 3.088924 2.946450 0.000000 11 O 4.348482 3.268501 3.286292 3.400723 1.205894 12 O 2.916489 3.828985 5.098445 1.207440 2.996647 13 O 3.854181 2.399251 4.231533 3.567809 1.374997 14 O 2.900866 4.539680 4.742403 1.375021 4.057749 15 C 4.207251 5.802361 6.029994 2.404286 4.990201 16 H 4.776401 6.539570 6.466926 3.250925 5.865714 17 H 4.783533 5.981325 6.032881 2.743643 4.782712 18 H 4.329688 6.039364 6.718190 2.645538 5.328691 19 C 5.134862 3.850756 5.402185 4.422012 2.409208 20 H 5.787954 4.326455 5.336111 4.954616 2.599994 21 H 5.649697 4.219075 6.098714 5.219543 3.242902 22 H 5.128740 4.356925 5.892498 4.065751 2.808801 11 12 13 14 15 11 O 0.000000 12 O 3.427949 0.000000 13 O 2.266962 3.231492 0.000000 14 O 4.250941 2.259993 4.866242 0.000000 15 C 4.987902 2.674693 5.679054 1.454884 0.000000 16 H 5.822908 3.715209 6.655395 2.001206 1.094858 17 H 4.541137 2.789575 5.511019 2.085018 1.094928 18 H 5.472966 2.556870 5.772156 2.100262 1.094703 19 C 2.704553 3.765151 1.454395 5.652126 6.167086 20 H 2.450346 4.412540 2.106700 6.066915 6.557546 21 H 3.704449 4.521914 2.005472 6.516891 7.057111 22 H 2.992859 3.185664 2.070442 5.224282 5.514932 16 17 18 19 20 16 H 0.000000 17 H 1.815308 0.000000 18 H 1.817130 1.802482 0.000000 19 C 7.209693 5.798193 6.180564 0.000000 20 H 7.558274 6.046101 6.713542 1.095051 0.000000 21 H 8.113768 6.760570 6.965930 1.094270 1.816990 22 H 6.590754 5.110187 5.422256 1.096079 1.807032 21 22 21 H 0.000000 22 H 1.814930 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423814 0.7404316 0.5595382 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6852141751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000380 0.000287 0.000042 Rot= 1.000000 0.000042 0.000014 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206680723937 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=8.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.16D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015415 -0.000024453 -0.000007188 2 6 0.000035784 -0.000035122 -0.000000063 3 6 0.000032210 -0.000087416 -0.000014572 4 6 -0.000014318 -0.000073928 -0.000009524 5 1 -0.000003472 0.000000508 -0.000000775 6 1 0.000003001 -0.000003185 0.000000012 7 1 0.000003634 -0.000007980 -0.000002263 8 1 -0.000003087 -0.000008376 -0.000001152 9 6 0.000092640 0.000007219 0.000016576 10 6 0.000011074 -0.000102119 -0.000016137 11 8 0.000160938 -0.000219566 -0.000079371 12 8 0.000201571 -0.000003546 0.000050954 13 8 -0.000237000 0.000045893 0.000025686 14 8 0.000099237 0.000116710 -0.000007310 15 6 0.000142206 0.000160945 0.000017412 16 1 0.000007276 0.000017987 -0.000000437 17 1 0.000014912 0.000013577 0.000002187 18 1 0.000015502 0.000013502 0.000003563 19 6 -0.000420417 0.000135522 0.000022870 20 1 -0.000037075 0.000023011 -0.000010988 21 1 -0.000029945 0.000020757 -0.000000690 22 1 -0.000059255 0.000010059 0.000011209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420417 RMS 0.000086555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000000254 Current lowest Hessian eigenvalue = 0.0000006809 Pt191 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.018006581 at pt 95 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.36334 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631932 2.283050 -0.014024 2 6 0 0.494407 1.029742 -0.877219 3 6 0 -1.031869 1.065708 -0.465613 4 6 0 -0.664248 2.315998 0.331877 5 1 0 1.512079 2.849473 0.182753 6 1 0 0.648637 1.207328 -1.964350 7 1 0 -1.704550 1.246238 -1.331043 8 1 0 -1.296495 2.926271 0.932608 9 6 0 1.295440 -0.179249 -0.476098 10 6 0 -1.533327 -0.097647 0.351288 11 8 0 -1.440598 -0.303035 1.535918 12 8 0 1.018800 -1.347280 -0.606401 13 8 0 -2.198399 -0.947300 -0.501111 14 8 0 2.501675 0.230653 0.041346 15 6 0 3.405659 -0.820919 0.481322 16 1 0 4.322076 -0.266228 0.707634 17 1 0 2.985772 -1.299819 1.371954 18 1 0 3.552237 -1.551555 -0.320583 19 6 0 -2.602155 -2.234604 0.042009 20 1 0 -3.020601 -2.115477 1.046906 21 1 0 -3.349869 -2.579380 -0.678769 22 1 0 -1.718723 -2.883149 0.056717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528004 0.000000 3 C 2.110471 1.581212 0.000000 4 C 1.341944 2.111599 1.527862 0.000000 5 H 1.064996 2.338935 3.173936 2.245715 0.000000 6 H 2.227381 1.112285 2.256184 2.868009 2.837644 7 H 2.875529 2.255713 1.110883 2.234260 3.899827 8 H 2.242471 3.174843 2.342380 1.064447 2.907967 9 C 2.591654 1.504730 2.639393 3.274059 3.107117 10 C 3.238752 2.625251 1.507376 2.565415 4.241275 11 O 3.658624 3.368051 2.458992 2.985258 4.526329 12 O 3.698632 2.449197 3.169791 4.139158 4.298700 13 O 4.322405 3.361750 2.326855 3.700892 5.352645 14 O 2.776930 2.347643 3.666096 3.802124 2.803126 15 C 4.192082 3.707555 4.914031 5.140693 4.140841 16 H 4.542772 4.340777 5.640505 5.627834 4.228377 17 H 4.505380 4.085650 5.011368 5.241998 4.560986 18 H 4.829736 4.040205 5.280637 5.758682 4.876949 19 C 5.556226 4.592345 3.689923 4.954542 6.541756 20 H 5.814947 5.094109 4.045084 5.069678 6.778103 21 H 6.319798 5.276704 4.324954 5.674389 7.338474 22 H 5.676283 4.591394 4.042037 5.312133 6.581559 6 7 8 9 10 6 H 0.000000 7 H 2.437228 0.000000 8 H 3.889816 2.848357 0.000000 9 C 2.134443 3.429707 4.283321 0.000000 10 C 3.438910 2.159996 3.088382 2.948414 0.000000 11 O 4.347180 3.269462 3.288338 3.398445 1.205874 12 O 2.916688 3.829893 5.098273 1.207396 2.998684 13 O 3.858641 2.396724 4.227710 3.577351 1.375069 14 O 2.900080 4.539515 4.742025 1.375053 4.060183 15 C 4.206693 5.802762 6.029539 2.404458 4.993357 16 H 4.775461 6.539418 6.466143 3.251048 5.868658 17 H 4.783191 5.982284 6.032469 2.743756 4.786359 18 H 4.329469 6.040074 6.718007 2.645853 5.331812 19 C 5.141986 3.848016 5.397458 4.436684 2.409281 20 H 5.794135 4.322934 5.329619 4.969580 2.601443 21 H 5.655080 4.215197 6.093035 5.232647 3.243431 22 H 5.140146 4.356365 5.890231 4.084132 2.807163 11 12 13 14 15 11 O 0.000000 12 O 3.424707 0.000000 13 O 2.266898 3.243677 0.000000 14 O 4.249715 2.260170 4.875708 0.000000 15 C 4.986640 2.675312 5.690924 1.454843 0.000000 16 H 5.822011 3.715777 6.666448 2.001172 1.094861 17 H 4.540177 2.790183 5.523429 2.084997 1.094933 18 H 5.471178 2.557679 5.785113 2.100223 1.094699 19 C 2.704060 3.784058 1.454355 5.668031 6.187514 20 H 2.453669 4.431739 2.106421 6.083667 6.579710 21 H 3.705658 4.539667 2.005276 6.531112 7.076380 22 H 2.987035 3.208216 2.070935 5.244784 5.540070 16 17 18 19 20 16 H 0.000000 17 H 1.815308 0.000000 18 H 1.817126 1.802480 0.000000 19 C 7.229284 5.819580 6.202787 0.000000 20 H 7.579560 6.070211 6.737227 1.095037 0.000000 21 H 8.132130 6.781083 6.987402 1.094288 1.817024 22 H 6.615378 5.135081 5.449634 1.096029 1.806842 21 22 21 H 0.000000 22 H 1.814897 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462251 0.7376069 0.5584670 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5758437222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000375 0.000283 0.000038 Rot= 1.000000 0.000042 0.000013 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206716096734 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.06D-05 Max=8.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.16D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019473 -0.000021656 -0.000002702 2 6 0.000035324 -0.000031064 0.000003083 3 6 0.000029718 -0.000083113 -0.000018876 4 6 -0.000020821 -0.000068208 -0.000014741 5 1 -0.000003871 0.000000602 0.000000116 6 1 0.000003388 -0.000002634 0.000000356 7 1 0.000003704 -0.000007964 -0.000002759 8 1 -0.000003884 -0.000007750 -0.000002128 9 6 0.000087117 0.000007785 0.000018936 10 6 0.000011472 -0.000098407 -0.000016525 11 8 0.000166275 -0.000210748 -0.000085644 12 8 0.000186957 -0.000001225 0.000050346 13 8 -0.000230165 0.000049827 0.000028565 14 8 0.000094306 0.000106870 -0.000001983 15 6 0.000133411 0.000146131 0.000014808 16 1 0.000006998 0.000016267 -0.000000656 17 1 0.000014166 0.000012280 0.000001877 18 1 0.000014220 0.000012292 0.000002938 19 6 -0.000391651 0.000129989 0.000024303 20 1 -0.000033846 0.000021411 -0.000009172 21 1 -0.000028565 0.000019612 0.000000019 22 1 -0.000054781 0.000009704 0.000009839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391651 RMS 0.000082174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 17 Maximum DWI gradient std dev = 0.017728511 at pt 95 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 9.53679 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631144 2.282258 -0.014061 2 6 0 0.495777 1.028590 -0.877091 3 6 0 -1.030719 1.062556 -0.466443 4 6 0 -0.665234 2.313396 0.331231 5 1 0 1.510418 2.849931 0.183038 6 1 0 0.650316 1.206212 -1.964188 7 1 0 -1.702852 1.242497 -1.332504 8 1 0 -1.298626 2.922850 0.931573 9 6 0 1.298772 -0.178863 -0.475322 10 6 0 -1.532513 -0.100755 0.350295 11 8 0 -1.435476 -0.309236 1.534019 12 8 0 1.024130 -1.347401 -0.604931 13 8 0 -2.205293 -0.945646 -0.500904 14 8 0 2.504430 0.233791 0.041352 15 6 0 3.410805 -0.815433 0.481895 16 1 0 4.326071 -0.258562 0.707520 17 1 0 2.992217 -1.294558 1.373023 18 1 0 3.558761 -1.546373 -0.319474 19 6 0 -2.617590 -2.229864 0.043006 20 1 0 -3.038253 -2.106551 1.046455 21 1 0 -3.365205 -2.571411 -0.679436 22 1 0 -1.738225 -2.883737 0.061608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528015 0.000000 3 C 2.110477 1.581131 0.000000 4 C 1.341936 2.111568 1.527895 0.000000 5 H 1.064999 2.338942 3.173942 2.245728 0.000000 6 H 2.227384 1.112300 2.256049 2.868009 2.837633 7 H 2.875228 2.255466 1.110948 2.234165 3.899463 8 H 2.242453 3.174802 2.342417 1.064439 2.907980 9 C 2.591448 1.504713 2.639645 3.274019 3.106738 10 C 3.239277 2.625997 1.507365 2.565280 4.241928 11 O 3.658321 3.366448 2.459164 2.986331 4.525901 12 O 3.698377 2.449197 3.170091 4.139057 4.298252 13 O 4.324553 3.366735 2.326733 3.699404 5.355435 14 O 2.776417 2.347324 3.666331 3.802048 2.802200 15 C 4.191441 3.707378 4.914602 5.140659 4.139527 16 H 4.541909 4.340381 5.640810 5.627584 4.226786 17 H 4.504696 4.085615 5.012348 5.242101 4.559450 18 H 4.829352 4.040204 5.281234 5.758765 4.876035 19 C 5.560286 4.599691 3.690220 4.953381 6.547089 20 H 5.818146 5.100835 4.045033 5.067416 6.782523 21 H 6.322313 5.282638 4.324455 5.672092 7.342105 22 H 5.683937 4.601981 4.043839 5.313587 6.591159 6 7 8 9 10 6 H 0.000000 7 H 2.436748 0.000000 8 H 3.889814 2.848338 0.000000 9 C 2.134397 3.429981 4.283276 0.000000 10 C 3.439439 2.159897 3.087843 2.950240 0.000000 11 O 4.345637 3.270523 3.290600 3.395668 1.205854 12 O 2.916892 3.830583 5.098146 1.207356 3.000501 13 O 3.863444 2.394154 4.223659 3.587071 1.375142 14 O 2.899230 4.539405 4.742022 1.375081 4.062546 15 C 4.206028 5.803155 6.029570 2.404614 4.996446 16 H 4.774386 6.539327 6.465973 3.251155 5.871586 17 H 4.782816 5.983327 6.032640 2.743887 4.790023 18 H 4.329072 6.040580 6.718131 2.646116 5.334742 19 C 5.149239 3.845265 5.392558 4.451197 2.409341 20 H 5.800338 4.319591 5.323005 4.984132 2.602905 21 H 5.660869 4.211390 6.087118 5.245820 3.243956 22 H 5.151375 4.355526 5.887830 4.102193 2.805468 11 12 13 14 15 11 O 0.000000 12 O 3.420900 0.000000 13 O 2.266837 3.255979 0.000000 14 O 4.248034 2.260340 4.885346 0.000000 15 C 4.984941 2.675892 5.702929 1.454807 0.000000 16 H 5.820747 3.716304 6.677656 2.001142 1.094863 17 H 4.538860 2.790782 5.536014 2.084978 1.094937 18 H 5.468853 2.558404 5.798112 2.100189 1.094694 19 C 2.703577 3.802721 1.454318 5.683721 6.207639 20 H 2.457022 4.450432 2.106144 6.099900 6.601217 21 H 3.706842 4.557413 2.005089 6.545328 7.095524 22 H 2.981226 3.230357 2.071417 5.264933 5.564803 16 17 18 19 20 16 H 0.000000 17 H 1.815309 0.000000 18 H 1.817124 1.802478 0.000000 19 C 7.248589 5.840692 6.224617 0.000000 20 H 7.600212 6.093649 6.760190 1.095023 0.000000 21 H 8.150377 6.801453 7.008679 1.094306 1.817056 22 H 6.639611 5.159689 5.476480 1.095983 1.806659 21 22 21 H 0.000000 22 H 1.814871 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3500678 0.7348515 0.5574049 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4696379854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000372 0.000278 0.000037 Rot= 1.000000 0.000043 0.000013 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206749467849 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.06D-05 Max=9.00D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022552 -0.000019152 0.000000638 2 6 0.000034466 -0.000027304 0.000005254 3 6 0.000027514 -0.000078802 -0.000021944 4 6 -0.000025399 -0.000063143 -0.000018516 5 1 -0.000004181 0.000000661 0.000000769 6 1 0.000003623 -0.000002156 0.000000624 7 1 0.000003729 -0.000007850 -0.000003065 8 1 -0.000004402 -0.000007237 -0.000002862 9 6 0.000081693 0.000008319 0.000020285 10 6 0.000011760 -0.000094918 -0.000016332 11 8 0.000168774 -0.000202010 -0.000090781 12 8 0.000173049 0.000000854 0.000049233 13 8 -0.000221588 0.000052609 0.000031080 14 8 0.000089331 0.000098019 0.000001808 15 6 0.000124328 0.000132767 0.000013290 16 1 0.000006649 0.000014714 -0.000000710 17 1 0.000013286 0.000011134 0.000001661 18 1 0.000013032 0.000011192 0.000002517 19 6 -0.000364412 0.000124434 0.000025377 20 1 -0.000030831 0.000019911 -0.000007593 21 1 -0.000027151 0.000018602 0.000000669 22 1 -0.000050719 0.000009357 0.000008601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364412 RMS 0.000077912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.017738129 at pt 95 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 9.71025 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630207 2.281523 -0.013978 2 6 0 0.497194 1.027509 -0.876886 3 6 0 -1.029588 1.059395 -0.467433 4 6 0 -0.666445 2.310844 0.330418 5 1 0 1.508553 2.850461 0.183626 6 1 0 0.652198 1.205237 -1.963917 7 1 0 -1.701085 1.238609 -1.334214 8 1 0 -1.301123 2.919497 0.930198 9 6 0 1.302087 -0.178438 -0.474458 10 6 0 -1.531628 -0.103874 0.349200 11 8 0 -1.429984 -0.315548 1.531949 12 8 0 1.029361 -1.347461 -0.603415 13 8 0 -2.212353 -0.943886 -0.500627 14 8 0 2.507193 0.236846 0.041460 15 6 0 3.415881 -0.810142 0.482452 16 1 0 4.330056 -0.251195 0.707377 17 1 0 2.998593 -1.289506 1.374067 18 1 0 3.565103 -1.541346 -0.318435 19 6 0 -2.632832 -2.225062 0.044102 20 1 0 -3.055287 -2.097685 1.046275 21 1 0 -3.380589 -2.563399 -0.679727 22 1 0 -1.757490 -2.884132 0.066174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528022 0.000000 3 C 2.110483 1.581054 0.000000 4 C 1.341929 2.111537 1.527928 0.000000 5 H 1.065002 2.338950 3.173949 2.245740 0.000000 6 H 2.227361 1.112318 2.255912 2.867954 2.837613 7 H 2.874998 2.255248 1.111006 2.234092 3.899189 8 H 2.242435 3.174762 2.342453 1.064430 2.907991 9 C 2.591307 1.504695 2.639884 3.274060 3.106434 10 C 3.239683 2.626677 1.507358 2.565104 4.242429 11 O 3.657739 3.364566 2.459332 2.987408 4.525106 12 O 3.698145 2.449177 3.170286 4.138961 4.297860 13 O 4.326689 3.371887 2.326622 3.697802 5.358210 14 O 2.776122 2.347041 3.666657 3.802228 2.801513 15 C 4.191039 3.707221 4.915246 5.140919 4.138503 16 H 4.541354 4.340023 5.641242 5.627714 4.225573 17 H 4.504239 4.085626 5.013452 5.242540 4.558146 18 H 4.829144 4.040166 5.281783 5.759026 4.875390 19 C 5.564180 4.607006 3.690490 4.952080 6.552211 20 H 5.821035 5.107397 4.044987 5.064992 6.786526 21 H 6.324790 5.288733 4.323992 5.669675 7.345677 22 H 5.691354 4.612364 4.045489 5.314883 6.600484 6 7 8 9 10 6 H 0.000000 7 H 2.436305 0.000000 8 H 3.889737 2.848318 0.000000 9 C 2.134338 3.430196 4.283336 0.000000 10 C 3.439968 2.159828 3.087307 2.951934 0.000000 11 O 4.343887 3.271665 3.293057 3.392445 1.205833 12 O 2.917102 3.831078 5.098044 1.207321 3.002108 13 O 3.868540 2.391558 4.219400 3.596928 1.375214 14 O 2.898331 4.539340 4.742335 1.375104 4.064833 15 C 4.205284 5.803533 6.029992 2.404756 4.999442 16 H 4.773222 6.539287 6.466306 3.251249 5.874464 17 H 4.782410 5.984407 6.033265 2.744021 4.793639 18 H 4.328550 6.040918 6.718509 2.646337 5.337484 19 C 5.156599 3.842515 5.387495 4.465553 2.409393 20 H 5.806547 4.316416 5.316266 4.998284 2.604368 21 H 5.667022 4.207654 6.080970 5.259052 3.244474 22 H 5.162442 4.354454 5.885315 4.119962 2.803740 11 12 13 14 15 11 O 0.000000 12 O 3.416578 0.000000 13 O 2.266777 3.268356 0.000000 14 O 4.245946 2.260504 4.895110 0.000000 15 C 4.982818 2.676433 5.715011 1.454776 0.000000 16 H 5.819117 3.716794 6.688962 2.001115 1.094865 17 H 4.537159 2.791355 5.548684 2.084962 1.094941 18 H 5.466022 2.559060 5.811124 2.100158 1.094691 19 C 2.703105 3.821142 1.454284 5.699198 6.227446 20 H 2.460386 4.468631 2.105871 6.115625 6.622059 21 H 3.707992 4.575149 2.004912 6.559532 7.114532 22 H 2.975464 3.252115 2.071888 5.284756 5.589141 16 17 18 19 20 16 H 0.000000 17 H 1.815312 0.000000 18 H 1.817122 1.802476 0.000000 19 C 7.267592 5.861486 6.246063 0.000000 20 H 7.620214 6.116376 6.782441 1.095008 0.000000 21 H 8.168500 6.821644 7.029777 1.094322 1.817084 22 H 6.663462 5.183990 5.502818 1.095940 1.806481 21 22 21 H 0.000000 22 H 1.814851 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3539093 0.7321646 0.5563549 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3666865209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000369 0.000275 0.000037 Rot= 1.000000 0.000043 0.000013 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206780912497 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.05D-05 Max=9.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024742 -0.000016973 0.000003020 2 6 0.000033270 -0.000023917 0.000006652 3 6 0.000025517 -0.000074512 -0.000023969 4 6 -0.000028382 -0.000058592 -0.000021130 5 1 -0.000004401 0.000000684 0.000001227 6 1 0.000003734 -0.000001748 0.000000825 7 1 0.000003711 -0.000007658 -0.000003225 8 1 -0.000004696 -0.000006798 -0.000003393 9 6 0.000076389 0.000008715 0.000020831 10 6 0.000011851 -0.000091540 -0.000015637 11 8 0.000168772 -0.000193219 -0.000094839 12 8 0.000160016 0.000002600 0.000047441 13 8 -0.000211756 0.000054511 0.000033312 14 8 0.000084199 0.000090007 0.000004600 15 6 0.000115213 0.000120746 0.000012555 16 1 0.000006249 0.000013321 -0.000000654 17 1 0.000012339 0.000010114 0.000001520 18 1 0.000011934 0.000010199 0.000002238 19 6 -0.000338516 0.000118849 0.000026113 20 1 -0.000028010 0.000018487 -0.000006232 21 1 -0.000025694 0.000017696 0.000001264 22 1 -0.000046998 0.000009028 0.000007482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338516 RMS 0.000073736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 26 Maximum DWI gradient std dev = 0.018035894 at pt 143 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 9.88372 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629142 2.280836 -0.013801 2 6 0 0.498648 1.026492 -0.876623 3 6 0 -1.028474 1.056228 -0.468562 4 6 0 -0.667843 2.308331 0.329464 5 1 0 1.506513 2.851054 0.184461 6 1 0 0.654244 1.204388 -1.963564 7 1 0 -1.699264 1.234602 -1.336131 8 1 0 -1.303924 2.916196 0.928542 9 6 0 1.305384 -0.177977 -0.473531 10 6 0 -1.530677 -0.107005 0.348014 11 8 0 -1.424163 -0.321969 1.529720 12 8 0 1.034502 -1.347463 -0.601875 13 8 0 -2.219551 -0.942027 -0.500282 14 8 0 2.509952 0.239830 0.041657 15 6 0 3.420870 -0.805023 0.483023 16 1 0 4.334003 -0.244095 0.707254 17 1 0 3.004857 -1.284633 1.375107 18 1 0 3.571275 -1.536460 -0.317426 19 6 0 -2.647887 -2.220199 0.045295 20 1 0 -3.071719 -2.088878 1.046361 21 1 0 -3.396023 -2.555328 -0.679656 22 1 0 -1.776532 -2.884358 0.070425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528028 0.000000 3 C 2.110489 1.580981 0.000000 4 C 1.341923 2.111506 1.527960 0.000000 5 H 1.065005 2.338957 3.173957 2.245752 0.000000 6 H 2.227318 1.112339 2.255775 2.867853 2.837584 7 H 2.874828 2.255056 1.111059 2.234038 3.898991 8 H 2.242417 3.174723 2.342489 1.064421 2.907998 9 C 2.591220 1.504677 2.640110 3.274165 3.106194 10 C 3.239987 2.627301 1.507353 2.564893 4.242804 11 O 3.656927 3.362446 2.459497 2.988497 4.524010 12 O 3.697932 2.449140 3.170390 4.138865 4.297519 13 O 4.328806 3.377175 2.326519 3.696093 5.360960 14 O 2.776009 2.346789 3.667054 3.802619 2.801031 15 C 4.190836 3.707083 4.915936 5.141413 4.137729 16 H 4.541056 4.339700 5.641767 5.628150 4.224684 17 H 4.503960 4.085666 5.014629 5.243233 4.557036 18 H 4.829087 4.040106 5.282287 5.759428 4.874978 19 C 5.567920 4.614285 3.690734 4.950648 6.557135 20 H 5.823635 5.113797 4.044939 5.062411 6.790141 21 H 6.327227 5.294969 4.323561 5.667140 7.349186 22 H 5.698560 4.622563 4.047012 5.316043 6.609564 6 7 8 9 10 6 H 0.000000 7 H 2.435896 0.000000 8 H 3.889599 2.848296 0.000000 9 C 2.134271 3.430360 4.283480 0.000000 10 C 3.440497 2.159786 3.086774 2.953509 0.000000 11 O 4.341955 3.272873 3.295692 3.388831 1.205813 12 O 2.917316 3.831406 5.097960 1.207288 3.003526 13 O 3.873885 2.388945 4.214949 3.606889 1.375287 14 O 2.897401 4.539314 4.742905 1.375124 4.067042 15 C 4.204490 5.803892 6.030724 2.404883 5.002327 16 H 4.772000 6.539287 6.467041 3.251331 5.877271 17 H 4.781979 5.985492 6.034234 2.744150 4.797166 18 H 4.327942 6.041119 6.719087 2.646527 5.340043 19 C 5.164047 3.839776 5.382278 4.479754 2.409437 20 H 5.812749 4.313400 5.309402 5.012049 2.605824 21 H 5.673495 4.203989 6.074600 5.272334 3.244982 22 H 5.173357 4.353183 5.882699 4.137461 2.801997 11 12 13 14 15 11 O 0.000000 12 O 3.411799 0.000000 13 O 2.266720 3.280787 0.000000 14 O 4.243491 2.260660 4.904965 0.000000 15 C 4.980287 2.676938 5.727129 1.454749 0.000000 16 H 5.817129 3.717249 6.700322 2.001090 1.094866 17 H 4.535069 2.791900 5.561376 2.084948 1.094945 18 H 5.462722 2.559657 5.824126 2.100132 1.094687 19 C 2.702646 3.839334 1.454252 5.714461 6.246930 20 H 2.463746 4.486361 2.105602 6.130853 6.642239 21 H 3.709106 4.592879 2.004745 6.573716 7.133401 22 H 2.969771 3.273522 2.072347 5.304274 5.613096 16 17 18 19 20 16 H 0.000000 17 H 1.815316 0.000000 18 H 1.817121 1.802474 0.000000 19 C 7.286286 5.881939 6.267139 0.000000 20 H 7.639563 6.138377 6.804002 1.094994 0.000000 21 H 8.186489 6.841636 7.050712 1.094337 1.817109 22 H 6.686940 5.207974 5.528679 1.095901 1.806308 21 22 21 H 0.000000 22 H 1.814837 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577496 0.7295441 0.5553187 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2669667337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000367 0.000272 0.000038 Rot= 1.000000 0.000043 0.000012 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206810489259 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.05D-05 Max=9.03D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026138 -0.000015109 0.000004604 2 6 0.000031804 -0.000020921 0.000007442 3 6 0.000023673 -0.000070267 -0.000025127 4 6 -0.000030058 -0.000054450 -0.000022803 5 1 -0.000004538 0.000000676 0.000001524 6 1 0.000003742 -0.000001406 0.000000966 7 1 0.000003652 -0.000007401 -0.000003267 8 1 -0.000004813 -0.000006411 -0.000003755 9 6 0.000071223 0.000008931 0.000020725 10 6 0.000011717 -0.000088214 -0.000014516 11 8 0.000166591 -0.000184275 -0.000097882 12 8 0.000147935 0.000003984 0.000044869 13 8 -0.000201014 0.000055699 0.000035312 14 8 0.000078857 0.000082701 0.000006785 15 6 0.000106218 0.000109935 0.000012383 16 1 0.000005813 0.000012072 -0.000000525 17 1 0.000011367 0.000009200 0.000001432 18 1 0.000010918 0.000009307 0.000002062 19 6 -0.000313821 0.000113233 0.000026558 20 1 -0.000025365 0.000017126 -0.000005069 21 1 -0.000024191 0.000016870 0.000001813 22 1 -0.000043573 0.000008720 0.000006468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313821 RMS 0.000069622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 9 Maximum DWI gradient std dev = 0.018629228 at pt 143 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 10.05719 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627971 2.280192 -0.013552 2 6 0 0.500130 1.025533 -0.876320 3 6 0 -1.027375 1.053057 -0.469807 4 6 0 -0.669396 2.305850 0.328392 5 1 0 1.504327 2.851702 0.185493 6 1 0 0.656419 1.203649 -1.963149 7 1 0 -1.697403 1.230500 -1.338216 8 1 0 -1.306973 2.912933 0.926654 9 6 0 1.308658 -0.177485 -0.472560 10 6 0 -1.529664 -0.110149 0.346750 11 8 0 -1.418053 -0.328497 1.527344 12 8 0 1.039566 -1.347415 -0.600340 13 8 0 -2.226860 -0.940074 -0.499865 14 8 0 2.512695 0.242752 0.041939 15 6 0 3.425760 -0.800055 0.483632 16 1 0 4.337889 -0.237230 0.707192 17 1 0 3.010983 -1.279914 1.376163 18 1 0 3.577289 -1.531699 -0.316410 19 6 0 -2.662759 -2.215279 0.046583 20 1 0 -3.087570 -2.080132 1.046710 21 1 0 -3.411511 -2.547182 -0.679237 22 1 0 -1.795362 -2.884433 0.074370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528032 0.000000 3 C 2.110497 1.580911 0.000000 4 C 1.341918 2.111476 1.527992 0.000000 5 H 1.065009 2.338964 3.173965 2.245762 0.000000 6 H 2.227259 1.112361 2.255640 2.867715 2.837549 7 H 2.874709 2.254886 1.111107 2.234001 3.898854 8 H 2.242400 3.174684 2.342524 1.064412 2.908003 9 C 2.591177 1.504658 2.640320 3.274321 3.106009 10 C 3.240206 2.627877 1.507351 2.564653 4.243073 11 O 3.655931 3.360123 2.459661 2.989608 4.522669 12 O 3.697737 2.449089 3.170417 4.138773 4.297222 13 O 4.330897 3.382573 2.326422 3.694283 5.363678 14 O 2.776045 2.346565 3.667502 3.803174 2.800720 15 C 4.190792 3.706960 4.916652 5.142086 4.137163 16 H 4.540967 4.339410 5.642360 5.628823 4.224067 17 H 4.503821 4.085725 5.015844 5.244113 4.556090 18 H 4.829153 4.040031 5.282748 5.759939 4.874760 19 C 5.571515 4.621524 3.690957 4.949093 6.561875 20 H 5.825961 5.120038 4.044886 5.059682 6.793394 21 H 6.329620 5.301327 4.323157 5.664488 7.352630 22 H 5.705578 4.632594 4.048427 5.317082 6.618425 6 7 8 9 10 6 H 0.000000 7 H 2.435517 0.000000 8 H 3.889412 2.848272 0.000000 9 C 2.134198 3.430480 4.283692 0.000000 10 C 3.441026 2.159765 3.086244 2.954975 0.000000 11 O 4.339867 3.274132 3.298489 3.384875 1.205792 12 O 2.917529 3.831593 5.097894 1.207259 3.004788 13 O 3.879439 2.386325 4.210322 3.616929 1.375360 14 O 2.896456 4.539318 4.743675 1.375141 4.069167 15 C 4.203666 5.804230 6.031692 2.404998 5.005090 16 H 4.770752 6.539318 6.468088 3.251404 5.879987 17 H 4.781532 5.986563 6.035459 2.744273 4.800575 18 H 4.327281 6.041210 6.719821 2.646689 5.342430 19 C 5.171560 3.837053 5.376917 4.493804 2.409477 20 H 5.818928 4.310536 5.302418 5.025442 2.607269 21 H 5.680248 4.200393 6.068016 5.285658 3.245479 22 H 5.184123 4.351743 5.879997 4.154713 2.800257 11 12 13 14 15 11 O 0.000000 12 O 3.406630 0.000000 13 O 2.266666 3.293260 0.000000 14 O 4.240700 2.260811 4.914877 0.000000 15 C 4.977371 2.677409 5.739249 1.454725 0.000000 16 H 5.814796 3.717673 6.711700 2.001069 1.094866 17 H 4.532595 2.792420 5.574045 2.084935 1.094950 18 H 5.458990 2.560199 5.837108 2.100108 1.094684 19 C 2.702202 3.857319 1.454222 5.729509 6.266094 20 H 2.467088 4.503654 2.105338 6.145594 6.661765 21 H 3.710181 4.610613 2.004587 6.587871 7.152132 22 H 2.964171 3.294613 2.072792 5.323504 5.636687 16 17 18 19 20 16 H 0.000000 17 H 1.815321 0.000000 18 H 1.817120 1.802471 0.000000 19 C 7.304667 5.902037 6.287866 0.000000 20 H 7.658264 6.159646 6.824897 1.094980 0.000000 21 H 8.204345 6.861419 7.071505 1.094351 1.817132 22 H 6.710062 5.231645 5.554096 1.095864 1.806141 21 22 21 H 0.000000 22 H 1.814827 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3615886 0.7269871 0.5542977 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1703756799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000366 0.000269 0.000041 Rot= 1.000000 0.000044 0.000012 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206838244759 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.04D-05 Max=9.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.97D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026856 -0.000013533 0.000005529 2 6 0.000030129 -0.000018312 0.000007756 3 6 0.000021944 -0.000066068 -0.000025567 4 6 -0.000030675 -0.000050635 -0.000023716 5 1 -0.000004593 0.000000642 0.000001690 6 1 0.000003669 -0.000001127 0.000001055 7 1 0.000003558 -0.000007093 -0.000003223 8 1 -0.000004788 -0.000006056 -0.000003978 9 6 0.000066207 0.000008959 0.000020077 10 6 0.000011357 -0.000084905 -0.000013039 11 8 0.000162534 -0.000175127 -0.000099978 12 8 0.000136810 0.000005023 0.000041476 13 8 -0.000189600 0.000056278 0.000037122 14 8 0.000073300 0.000075991 0.000008636 15 6 0.000097427 0.000100181 0.000012617 16 1 0.000005350 0.000010949 -0.000000347 17 1 0.000010399 0.000008375 0.000001385 18 1 0.000009976 0.000008508 0.000001958 19 6 -0.000290214 0.000107585 0.000026755 20 1 -0.000022882 0.000015818 -0.000004083 21 1 -0.000022645 0.000016107 0.000002322 22 1 -0.000040407 0.000008439 0.000005553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290214 RMS 0.000065556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 17 Maximum DWI gradient std dev = 0.019521481 at pt 143 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 10.23066 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626710 2.279582 -0.013253 2 6 0 0.501629 1.024624 -0.875995 3 6 0 -1.026288 1.049884 -0.471149 4 6 0 -0.671074 2.303391 0.327222 5 1 0 1.502020 2.852394 0.186673 6 1 0 0.658692 1.203005 -1.962693 7 1 0 -1.695515 1.226321 -1.340438 8 1 0 -1.310222 2.909696 0.924580 9 6 0 1.311911 -0.176966 -0.471567 10 6 0 -1.528595 -0.113305 0.345420 11 8 0 -1.411688 -0.335128 1.524832 12 8 0 1.044569 -1.347324 -0.598846 13 8 0 -2.234262 -0.938032 -0.499375 14 8 0 2.515408 0.245621 0.042308 15 6 0 3.430541 -0.795216 0.484302 16 1 0 4.341697 -0.230565 0.707228 17 1 0 3.016951 -1.275327 1.377252 18 1 0 3.583160 -1.527046 -0.315360 19 6 0 -2.677457 -2.210302 0.047968 20 1 0 -3.102860 -2.071447 1.047320 21 1 0 -3.427059 -2.538946 -0.678478 22 1 0 -1.813997 -2.884375 0.078019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528034 0.000000 3 C 2.110504 1.580844 0.000000 4 C 1.341914 2.111447 1.528023 0.000000 5 H 1.065012 2.338971 3.173974 2.245772 0.000000 6 H 2.227186 1.112385 2.255505 2.867549 2.837509 7 H 2.874632 2.254735 1.111152 2.233976 3.898770 8 H 2.242383 3.174645 2.342558 1.064402 2.908005 9 C 2.591173 1.504638 2.640517 3.274517 3.105872 10 C 3.240354 2.628411 1.507350 2.564390 4.243253 11 O 3.654788 3.357630 2.459823 2.990746 4.521135 12 O 3.697563 2.449027 3.170388 4.138690 4.296967 13 O 4.332956 3.388061 2.326329 3.692376 5.366357 14 O 2.776196 2.346366 3.667981 3.803849 2.800547 15 C 4.190872 3.706851 4.917377 5.142887 4.136766 16 H 4.541042 4.339149 5.642994 5.629673 4.223670 17 H 4.503791 4.085797 5.017068 5.245123 4.555280 18 H 4.829314 4.039946 5.283166 5.760527 4.874697 19 C 5.574973 4.628719 3.691158 4.947422 6.566441 20 H 5.828032 5.126123 4.044824 5.056811 6.796311 21 H 6.331965 5.307790 4.322775 5.661724 7.356007 22 H 5.712427 4.642471 4.049748 5.318016 6.627087 6 7 8 9 10 6 H 0.000000 7 H 2.435166 0.000000 8 H 3.889185 2.848246 0.000000 9 C 2.134121 3.430562 4.283957 0.000000 10 C 3.441552 2.159763 3.085717 2.956348 0.000000 11 O 4.337644 3.275431 3.301436 3.380624 1.205771 12 O 2.917731 3.831666 5.097851 1.207232 3.005930 13 O 3.885166 2.383707 4.205532 3.627028 1.375434 14 O 2.895515 4.539343 4.744592 1.375155 4.071200 15 C 4.202834 5.804544 6.032831 2.405101 5.007726 16 H 4.769500 6.539372 6.469365 3.251467 5.882600 17 H 4.781082 5.987605 6.036867 2.744393 4.803848 18 H 4.326592 6.041210 6.720664 2.646826 5.344654 19 C 5.179122 3.834352 5.371420 4.507707 2.409514 20 H 5.825073 4.307816 5.295319 5.038479 2.608696 21 H 5.687245 4.196864 6.061229 5.299018 3.245962 22 H 5.194744 4.350158 5.877220 4.171739 2.798533 11 12 13 14 15 11 O 0.000000 12 O 3.401139 0.000000 13 O 2.266613 3.305775 0.000000 14 O 4.237598 2.260955 4.924817 0.000000 15 C 4.974090 2.677852 5.751348 1.454705 0.000000 16 H 5.812130 3.718068 6.723067 2.001051 1.094867 17 H 4.529746 2.792926 5.586656 2.084923 1.094954 18 H 5.454859 2.560685 5.850059 2.100087 1.094681 19 C 2.701773 3.875123 1.454193 5.744340 6.284942 20 H 2.470402 4.520551 2.105079 6.159853 6.680649 21 H 3.711214 4.628365 2.004438 6.601989 7.170727 22 H 2.958679 3.315429 2.073224 5.342462 5.659932 16 17 18 19 20 16 H 0.000000 17 H 1.815327 0.000000 18 H 1.817121 1.802469 0.000000 19 C 7.322739 5.921778 6.308262 0.000000 20 H 7.676323 6.180190 6.845154 1.094967 0.000000 21 H 8.222066 6.880990 7.092176 1.094364 1.817151 22 H 6.732843 5.255007 5.579103 1.095829 1.805980 21 22 21 H 0.000000 22 H 1.814822 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3654259 0.7244903 0.5532929 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0767580917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_cyclobutene\freshcyclobutene_PM6_IRC_attempt1.chk" B after Tr= -0.000365 0.000267 0.000045 Rot= 1.000000 0.000045 0.000012 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206864217858 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.04D-05 Max=9.05D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.14D-07 Max=5.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.96D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026980 -0.000012206 0.000005923 2 6 0.000028294 -0.000016053 0.000007687 3 6 0.000020305 -0.000061932 -0.000025424 4 6 -0.000030451 -0.000047080 -0.000024020 5 1 -0.000004579 0.000000588 0.000001754 6 1 0.000003529 -0.000000900 0.000001099 7 1 0.000003431 -0.000006746 -0.000003111 8 1 -0.000004654 -0.000005722 -0.000004084 9 6 0.000061346 0.000008807 0.000018986 10 6 0.000010791 -0.000081595 -0.000011273 11 8 0.000156898 -0.000165743 -0.000101203 12 8 0.000126606 0.000005758 0.000037268 13 8 -0.000177691 0.000056319 0.000038754 14 8 0.000067543 0.000069775 0.000010334 15 6 0.000088879 0.000091337 0.000013145 16 1 0.000004868 0.000009937 -0.000000138 17 1 0.000009450 0.000007622 0.000001366 18 1 0.000009098 0.000007791 0.000001903 19 6 -0.000267609 0.000101906 0.000026766 20 1 -0.000020543 0.000014556 -0.000003261 21 1 -0.000021055 0.000015395 0.000002799 22 1 -0.000037475 0.000008188 0.000004730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267609 RMS 0.000061529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 21 Maximum DWI gradient std dev = 0.020722075 at pt 143 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 10.40413 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001447 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.151342 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05552 -10.40413 2 -0.05550 -10.23066 3 -0.05547 -10.05719 4 -0.05544 -9.88372 5 -0.05541 -9.71025 6 -0.05537 -9.53679 7 -0.05534 -9.36334 8 -0.05530 -9.18989 9 -0.05526 -9.01644 10 -0.05522 -8.84301 11 -0.05517 -8.66959 12 -0.05513 -8.49620 13 -0.05508 -8.32283 14 -0.05502 -8.14949 15 -0.05496 -7.97618 16 -0.05489 -7.80289 17 -0.05482 -7.62959 18 -0.05473 -7.45627 19 -0.05463 -7.28293 20 -0.05452 -7.10957 21 -0.05440 -6.93618 22 -0.05426 -6.76279 23 -0.05410 -6.58939 24 -0.05392 -6.41599 25 -0.05371 -6.24260 26 -0.05349 -6.06922 27 -0.05324 -5.89585 28 -0.05295 -5.72249 29 -0.05264 -5.54914 30 -0.05228 -5.37579 31 -0.05187 -5.20243 32 -0.05140 -5.02907 33 -0.05087 -4.85571 34 -0.05028 -4.68233 35 -0.04960 -4.50895 36 -0.04883 -4.33555 37 -0.04796 -4.16215 38 -0.04698 -3.98874 39 -0.04589 -3.81534 40 -0.04468 -3.64194 41 -0.04332 -3.46857 42 -0.04182 -3.29522 43 -0.04014 -3.12190 44 -0.03827 -2.94856 45 -0.03619 -2.77521 46 -0.03389 -2.60182 47 -0.03139 -2.42841 48 -0.02871 -2.25497 49 -0.02589 -2.08153 50 -0.02296 -1.90808 51 -0.01997 -1.73462 52 -0.01698 -1.56116 53 -0.01404 -1.38770 54 -0.01122 -1.21424 55 -0.00857 -1.04078 56 -0.00616 -0.86732 57 -0.00406 -0.69386 58 -0.00233 -0.52040 59 -0.00105 -0.34695 60 -0.00027 -0.17350 61 0.00000 0.00000 62 -0.00026 0.17350 63 -0.00102 0.34695 64 -0.00223 0.52041 65 -0.00381 0.69386 66 -0.00570 0.86732 67 -0.00780 1.04078 68 -0.01005 1.21424 69 -0.01239 1.38769 70 -0.01477 1.56115 71 -0.01716 1.73460 72 -0.01951 1.90805 73 -0.02181 2.08150 74 -0.02405 2.25496 75 -0.02622 2.42841 76 -0.02831 2.60187 77 -0.03031 2.77532 78 -0.03222 2.94878 79 -0.03405 3.12224 80 -0.03578 3.29569 81 -0.03743 3.46915 82 -0.03900 3.64261 83 -0.04048 3.81607 84 -0.04188 3.98952 85 -0.04320 4.16298 86 -0.04446 4.33644 87 -0.04564 4.50989 88 -0.04676 4.68335 89 -0.04781 4.85680 90 -0.04881 5.03026 91 -0.04975 5.20372 92 -0.05064 5.37717 93 -0.05148 5.55063 94 -0.05228 5.72408 95 -0.05303 5.89754 96 -0.05374 6.07100 97 -0.05441 6.24445 98 -0.05505 6.41791 99 -0.05566 6.59137 100 -0.05623 6.76482 101 -0.05678 6.93828 102 -0.05730 7.11174 103 -0.05779 7.28519 104 -0.05826 7.45865 105 -0.05871 7.63211 106 -0.05913 7.80556 107 -0.05954 7.97902 108 -0.05993 8.15248 109 -0.06030 8.32593 110 -0.06065 8.49939 111 -0.06100 8.67285 112 -0.06132 8.84631 113 -0.06164 9.01976 114 -0.06194 9.19322 115 -0.06223 9.36668 116 -0.06251 9.54014 117 -0.06279 9.71360 118 -0.06305 9.88705 119 -0.06331 10.06051 120 -0.06356 10.23398 121 -0.06380 10.40744 122 -0.06404 10.58090 123 -0.06427 10.75436 124 -0.06449 10.92783 125 -0.06471 11.10129 126 -0.06493 11.27476 127 -0.06514 11.44822 128 -0.06535 11.62169 129 -0.06555 11.79516 130 -0.06575 11.96863 131 -0.06595 12.14210 132 -0.06614 12.31557 133 -0.06633 12.48904 134 -0.06652 12.66251 135 -0.06671 12.83598 136 -0.06689 13.00945 137 -0.06707 13.18292 138 -0.06724 13.35640 139 -0.06741 13.52987 140 -0.06758 13.70334 141 -0.06775 13.87681 142 -0.06792 14.05029 143 -0.06808 14.22376 144 -0.06823 14.39723 145 -0.06839 14.57070 146 -0.06854 14.74418 147 -0.06869 14.91765 148 -0.06883 15.09112 149 -0.06898 15.26459 150 -0.06912 15.43806 151 -0.06925 15.61153 152 -0.06938 15.78500 153 -0.06951 15.95847 154 -0.06964 16.13194 155 -0.06976 16.30541 156 -0.06988 16.47888 157 -0.07000 16.65235 158 -0.07012 16.82582 159 -0.07023 16.99928 160 -0.07034 17.17276 161 -0.07045 17.34623 162 -0.07055 17.51970 163 -0.07066 17.69317 164 -0.07076 17.86664 165 -0.07085 18.04011 166 -0.07095 18.21359 167 -0.07104 18.38706 168 -0.07113 18.56053 169 -0.07122 18.73401 170 -0.07131 18.90748 171 -0.07139 19.08096 172 -0.07148 19.25443 173 -0.07156 19.42791 174 -0.07163 19.60138 175 -0.07171 19.77486 176 -0.07178 19.94833 177 -0.07185 20.12181 178 -0.07192 20.29528 179 -0.07199 20.46876 180 -0.07205 20.64224 181 -0.07212 20.81571 182 -0.07218 20.98919 183 -0.07223 21.16266 184 -0.07229 21.33614 185 -0.07234 21.50962 186 -0.07239 21.68309 187 -0.07244 21.85657 188 -0.07249 22.03004 189 -0.07253 22.20352 190 -0.07258 22.37699 191 -0.07262 22.55047 192 -0.07265 22.72394 193 -0.07269 22.89741 194 -0.07272 23.07089 195 -0.07276 23.24435 196 -0.07278 23.41782 197 -0.07281 23.59129 198 -0.07284 23.76475 -------------------------------------------------------------------------- Total number of points: 197 Total number of gradient calculations: 198 Total number of Hessian calculations: 198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626710 2.279582 -0.013253 2 6 0 0.501629 1.024624 -0.875995 3 6 0 -1.026288 1.049884 -0.471149 4 6 0 -0.671074 2.303391 0.327222 5 1 0 1.502020 2.852394 0.186673 6 1 0 0.658692 1.203005 -1.962693 7 1 0 -1.695515 1.226321 -1.340438 8 1 0 -1.310222 2.909696 0.924580 9 6 0 1.311911 -0.176966 -0.471567 10 6 0 -1.528595 -0.113305 0.345420 11 8 0 -1.411688 -0.335128 1.524832 12 8 0 1.044569 -1.347324 -0.598846 13 8 0 -2.234262 -0.938032 -0.499375 14 8 0 2.515408 0.245621 0.042308 15 6 0 3.430541 -0.795216 0.484302 16 1 0 4.341697 -0.230565 0.707228 17 1 0 3.016951 -1.275327 1.377252 18 1 0 3.583160 -1.527046 -0.315360 19 6 0 -2.677457 -2.210302 0.047968 20 1 0 -3.102860 -2.071447 1.047320 21 1 0 -3.427059 -2.538946 -0.678478 22 1 0 -1.813997 -2.884375 0.078019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528034 0.000000 3 C 2.110504 1.580844 0.000000 4 C 1.341914 2.111447 1.528023 0.000000 5 H 1.065012 2.338971 3.173974 2.245772 0.000000 6 H 2.227186 1.112385 2.255505 2.867549 2.837509 7 H 2.874632 2.254735 1.111152 2.233976 3.898770 8 H 2.242383 3.174645 2.342558 1.064402 2.908005 9 C 2.591173 1.504638 2.640517 3.274517 3.105872 10 C 3.240354 2.628411 1.507350 2.564390 4.243253 11 O 3.654788 3.357630 2.459823 2.990746 4.521135 12 O 3.697563 2.449027 3.170388 4.138690 4.296967 13 O 4.332956 3.388061 2.326329 3.692376 5.366357 14 O 2.776196 2.346366 3.667981 3.803849 2.800547 15 C 4.190872 3.706851 4.917377 5.142887 4.136766 16 H 4.541042 4.339149 5.642994 5.629673 4.223670 17 H 4.503791 4.085797 5.017068 5.245123 4.555280 18 H 4.829314 4.039946 5.283166 5.760527 4.874697 19 C 5.574973 4.628719 3.691158 4.947422 6.566441 20 H 5.828032 5.126123 4.044824 5.056811 6.796311 21 H 6.331965 5.307790 4.322775 5.661724 7.356007 22 H 5.712427 4.642471 4.049748 5.318016 6.627087 6 7 8 9 10 6 H 0.000000 7 H 2.435166 0.000000 8 H 3.889185 2.848246 0.000000 9 C 2.134121 3.430562 4.283957 0.000000 10 C 3.441552 2.159763 3.085717 2.956348 0.000000 11 O 4.337644 3.275431 3.301436 3.380624 1.205771 12 O 2.917731 3.831666 5.097851 1.207232 3.005930 13 O 3.885166 2.383707 4.205532 3.627028 1.375434 14 O 2.895515 4.539343 4.744592 1.375155 4.071200 15 C 4.202834 5.804544 6.032831 2.405101 5.007726 16 H 4.769500 6.539372 6.469365 3.251467 5.882600 17 H 4.781082 5.987605 6.036867 2.744393 4.803848 18 H 4.326592 6.041210 6.720664 2.646826 5.344654 19 C 5.179122 3.834352 5.371420 4.507707 2.409514 20 H 5.825073 4.307816 5.295319 5.038479 2.608696 21 H 5.687245 4.196864 6.061229 5.299018 3.245962 22 H 5.194744 4.350158 5.877220 4.171739 2.798533 11 12 13 14 15 11 O 0.000000 12 O 3.401139 0.000000 13 O 2.266613 3.305775 0.000000 14 O 4.237598 2.260955 4.924817 0.000000 15 C 4.974090 2.677852 5.751348 1.454705 0.000000 16 H 5.812130 3.718068 6.723067 2.001051 1.094867 17 H 4.529746 2.792926 5.586656 2.084923 1.094954 18 H 5.454859 2.560685 5.850059 2.100087 1.094681 19 C 2.701773 3.875123 1.454193 5.744340 6.284942 20 H 2.470402 4.520551 2.105079 6.159853 6.680649 21 H 3.711214 4.628365 2.004438 6.601989 7.170727 22 H 2.958679 3.315429 2.073224 5.342462 5.659932 16 17 18 19 20 16 H 0.000000 17 H 1.815327 0.000000 18 H 1.817121 1.802469 0.000000 19 C 7.322739 5.921778 6.308262 0.000000 20 H 7.676323 6.180190 6.845154 1.094967 0.000000 21 H 8.222066 6.880990 7.092176 1.094364 1.817151 22 H 6.732843 5.255007 5.579103 1.095829 1.805980 21 22 21 H 0.000000 22 H 1.814822 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3654259 0.7244903 0.5532929 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18991 -1.18164 -1.14715 -1.12625 -1.12089 Alpha occ. eigenvalues -- -0.98252 -0.96901 -0.88950 -0.87731 -0.77799 Alpha occ. eigenvalues -- -0.76809 -0.69247 -0.67138 -0.65036 -0.63353 Alpha occ. eigenvalues -- -0.61859 -0.60845 -0.59677 -0.58219 -0.54401 Alpha occ. eigenvalues -- -0.54081 -0.53036 -0.52115 -0.50872 -0.48645 Alpha occ. eigenvalues -- -0.47924 -0.47231 -0.45632 -0.42137 -0.41919 Alpha occ. eigenvalues -- -0.41377 -0.40335 -0.38738 Alpha virt. eigenvalues -- 0.01075 0.01411 0.02220 0.03831 0.04856 Alpha virt. eigenvalues -- 0.08269 0.09194 0.10488 0.11126 0.12363 Alpha virt. eigenvalues -- 0.12705 0.13742 0.16145 0.16628 0.17869 Alpha virt. eigenvalues -- 0.18550 0.18980 0.19077 0.19140 0.19759 Alpha virt. eigenvalues -- 0.19817 0.20554 0.20962 0.21115 0.21284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18991 -1.18164 -1.14715 -1.12625 -1.12089 1 1 C 1S 0.09269 0.06266 0.39749 -0.04326 0.00374 2 1PX -0.03504 -0.03258 -0.14716 0.03773 0.00235 3 1PY -0.04251 -0.01584 -0.10683 0.00472 -0.00492 4 1PZ -0.01067 -0.00187 -0.03937 0.00272 -0.00532 5 2 C 1S 0.17825 0.02963 0.40362 -0.04701 0.02270 6 1PX 0.00347 -0.04581 -0.08098 0.06520 -0.00327 7 1PY -0.05821 0.04764 0.09557 -0.00466 -0.00253 8 1PZ 0.04060 0.01876 0.09297 0.00459 0.00013 9 3 C 1S 0.14965 0.12869 0.37585 -0.09826 0.05430 10 1PX 0.03620 -0.00800 0.13495 -0.01796 -0.02797 11 1PY -0.02295 -0.03173 0.09613 -0.00245 -0.03960 12 1PZ 0.03527 0.06145 0.01889 0.00365 -0.02340 13 4 C 1S 0.09598 0.08327 0.38453 -0.06774 -0.00603 14 1PX 0.02274 0.00913 0.11542 -0.01181 0.00046 15 1PY -0.04334 -0.03666 -0.10366 0.01972 -0.00023 16 1PZ -0.02515 -0.01521 -0.10620 0.02070 -0.00702 17 5 H 1S 0.02166 0.01357 0.10317 -0.00407 0.00153 18 6 H 1S 0.06045 0.00424 0.13618 -0.01808 0.01016 19 7 H 1S 0.04444 0.03704 0.12636 -0.03914 0.04017 20 8 H 1S 0.02343 0.02455 0.09628 -0.01806 -0.00412 21 9 C 1S 0.45086 -0.22534 0.05257 0.06671 0.01255 22 1PX -0.02041 -0.02155 -0.01605 0.27473 0.03900 23 1PY -0.21423 0.15788 0.19473 0.18763 0.04394 24 1PZ -0.00646 0.00300 0.00802 0.11631 0.01639 25 10 C 1S 0.25151 0.42996 -0.03479 -0.01815 0.09917 26 1PX 0.02010 -0.00291 0.05945 0.00694 -0.14683 27 1PY -0.02227 -0.07371 0.12877 -0.00775 -0.13219 28 1PZ 0.09591 0.22446 -0.12444 0.08639 -0.30416 29 11 O 1S 0.27986 0.56277 -0.20893 0.10626 -0.32672 30 1PX -0.01168 -0.03518 0.02755 -0.00377 -0.02461 31 1PY 0.02765 0.04589 0.01534 0.00665 -0.06135 32 1PZ -0.15292 -0.28586 0.07323 -0.02453 0.05927 33 12 O 1S 0.54715 -0.33036 -0.20604 -0.30686 -0.06555 34 1PX 0.07077 -0.05225 -0.02576 0.04285 0.00189 35 1PY 0.28219 -0.15493 -0.04315 -0.08382 -0.01676 36 1PZ 0.03545 -0.01917 -0.00771 0.01641 0.00107 37 13 O 1S 0.09948 0.19488 -0.12707 -0.09659 0.75721 38 1PX 0.03268 0.04667 0.00632 -0.01469 0.04846 39 1PY 0.02076 0.02193 0.03931 -0.01153 -0.01953 40 1PZ 0.06237 0.12349 -0.05876 -0.01352 0.16112 41 14 O 1S 0.21179 -0.13880 0.07204 0.75190 0.12160 42 1PX -0.08876 0.03774 -0.05118 -0.04762 -0.00917 43 1PY -0.10398 0.07199 0.02575 -0.16258 -0.02324 44 1PZ -0.03568 0.01765 -0.01745 -0.01575 -0.00329 45 15 C 1S 0.07878 -0.06015 -0.02012 0.24930 0.03781 46 1PX -0.05589 0.03663 -0.00121 -0.12012 -0.01853 47 1PY 0.01712 -0.01416 0.00399 0.11030 0.01776 48 1PZ -0.02585 0.01769 0.00060 -0.05728 -0.00885 49 16 H 1S 0.01767 -0.01551 -0.00760 0.08616 0.01321 50 17 H 1S 0.03546 -0.02556 -0.00867 0.08997 0.01342 51 18 H 1S 0.04044 -0.02920 -0.01063 0.09047 0.01337 52 19 C 1S 0.03332 0.07721 -0.07539 -0.01758 0.23783 53 1PX 0.01415 0.02721 -0.01563 -0.00679 0.05993 54 1PY 0.02565 0.05387 -0.03823 -0.01548 0.15277 55 1PZ 0.00494 0.00815 0.00423 0.00620 -0.04750 56 20 H 1S 0.01924 0.04253 -0.03340 -0.00477 0.08590 57 21 H 1S 0.00670 0.01805 -0.02452 -0.00576 0.08137 58 22 H 1S 0.01469 0.03180 -0.02858 -0.00662 0.08565 6 7 8 9 10 O O O O O Eigenvalues -- -0.98252 -0.96901 -0.88950 -0.87731 -0.77799 1 1 C 1S -0.08653 0.23070 -0.18952 -0.29970 -0.11015 2 1PX -0.06555 -0.10588 0.11979 -0.04832 0.01241 3 1PY 0.04526 0.04213 -0.11878 -0.01300 -0.10320 4 1PZ 0.03425 0.03356 -0.11278 0.00981 -0.14560 5 2 C 1S -0.21850 -0.09759 0.37518 -0.13785 0.20938 6 1PX -0.15843 -0.06029 0.03024 -0.14210 -0.16717 7 1PY 0.04965 0.15099 -0.13633 -0.07142 0.12047 8 1PZ -0.01117 0.02467 -0.07691 -0.01115 -0.13432 9 3 C 1S 0.25417 -0.10369 0.07925 0.37280 0.13569 10 1PX -0.11164 0.07659 0.07494 -0.11446 0.11332 11 1PY -0.05250 0.17633 -0.11864 -0.05174 0.07246 12 1PZ 0.04745 0.01315 -0.09576 0.04255 -0.18666 13 4 C 1S 0.09508 0.25104 -0.33502 0.01174 -0.20373 14 1PX -0.06260 0.09580 -0.05764 -0.17811 -0.01985 15 1PY -0.04073 0.03207 -0.06919 -0.10197 -0.10289 16 1PZ -0.01137 -0.01966 -0.03183 -0.01648 -0.12861 17 5 H 1S -0.05105 0.07823 -0.08347 -0.16301 -0.09368 18 6 H 1S -0.09513 -0.04722 0.19565 -0.07072 0.16804 19 7 H 1S 0.12137 -0.06190 0.04115 0.17595 0.11231 20 8 H 1S 0.04755 0.09193 -0.16913 0.02485 -0.16578 21 9 C 1S -0.26068 -0.20322 0.14779 -0.05351 -0.27038 22 1PX -0.01525 -0.01730 -0.16969 0.04357 -0.07640 23 1PY -0.18590 -0.15063 0.14581 -0.04594 -0.05740 24 1PZ 0.01335 0.00328 -0.09695 0.03561 -0.05851 25 10 C 1S 0.23405 -0.23572 0.01575 0.15280 -0.19775 26 1PX -0.00698 0.01112 0.05592 0.09290 0.02486 27 1PY 0.09279 -0.03823 0.02326 0.20361 -0.01529 28 1PZ -0.15694 0.15555 -0.01177 -0.06530 0.05117 29 11 O 1S -0.12287 0.10003 -0.01003 -0.14369 0.19923 30 1PX 0.00195 -0.00160 0.01764 0.02060 0.02605 31 1PY 0.03782 -0.02263 -0.00086 0.06409 -0.02306 32 1PZ -0.04782 0.05748 -0.00693 -0.04611 0.12805 33 12 O 1S 0.11607 0.13359 -0.16728 0.02420 0.24165 34 1PX 0.00239 0.00767 -0.04519 0.00082 -0.08161 35 1PY -0.06585 -0.05251 0.06634 -0.02098 -0.15785 36 1PZ 0.00845 0.00622 -0.02915 0.00982 -0.05228 37 13 O 1S -0.00265 -0.01702 -0.09029 -0.26427 0.15385 38 1PX 0.12103 -0.14895 -0.00743 -0.03603 -0.08192 39 1PY 0.24494 -0.28289 -0.04937 -0.08882 -0.10640 40 1PZ -0.00168 -0.00261 -0.00328 0.01290 -0.10906 41 14 O 1S -0.00633 -0.05400 -0.22915 0.12965 0.26237 42 1PX 0.27186 0.21905 0.08790 -0.02284 0.27167 43 1PY -0.12138 -0.08917 -0.05478 0.01452 0.07637 44 1PZ 0.12753 0.10287 0.03351 -0.00778 0.10235 45 15 C 1S 0.38009 0.32008 0.40188 -0.17827 -0.15648 46 1PX -0.00125 0.01034 0.08181 -0.04414 -0.06197 47 1PY 0.03768 0.01904 -0.06538 0.04263 0.19555 48 1PZ -0.00191 0.00386 0.03651 -0.01999 -0.03953 49 16 H 1S 0.17735 0.15207 0.20600 -0.09225 -0.05240 50 17 H 1S 0.15905 0.13723 0.19602 -0.09076 -0.12747 51 18 H 1S 0.15659 0.13544 0.19579 -0.09170 -0.13581 52 19 C 1S -0.30911 0.38876 0.14031 0.42169 -0.10089 53 1PX 0.00026 -0.00626 -0.01092 -0.04572 0.01643 54 1PY -0.02106 0.01449 -0.03582 -0.11640 0.08310 55 1PZ 0.02706 -0.03086 0.00763 0.03307 -0.08184 56 20 H 1S -0.12650 0.16085 0.06646 0.20683 -0.08583 57 21 H 1S -0.14274 0.18311 0.07113 0.21745 -0.03833 58 22 H 1S -0.12858 0.16399 0.07036 0.21008 -0.06933 11 12 13 14 15 O O O O O Eigenvalues -- -0.76809 -0.69247 -0.67138 -0.65036 -0.63353 1 1 C 1S 0.33963 -0.19232 0.03469 0.15069 0.06578 2 1PX 0.19730 -0.17221 0.04535 0.27200 -0.01443 3 1PY 0.03378 0.00389 -0.03608 0.25195 0.10621 4 1PZ -0.03206 0.03549 0.11702 0.07454 0.08569 5 2 C 1S 0.06828 0.15616 -0.03649 -0.02630 -0.09508 6 1PX 0.05448 0.08786 0.02689 0.17671 -0.12213 7 1PY 0.15249 -0.17698 -0.18055 -0.08933 -0.12499 8 1PZ 0.01886 -0.16476 0.25363 -0.19748 0.09545 9 3 C 1S -0.14015 -0.19811 -0.03510 0.07959 0.06818 10 1PX 0.01140 0.07308 0.10320 -0.30693 -0.00328 11 1PY -0.19658 0.05141 -0.19549 -0.10233 -0.02643 12 1PZ -0.00345 0.04937 0.27935 -0.07979 -0.18900 13 4 C 1S -0.26190 0.29089 -0.02840 0.02663 -0.02857 14 1PX 0.22620 -0.14461 0.06093 -0.11070 0.10767 15 1PY 0.02352 0.17178 -0.07119 0.17819 0.04872 16 1PZ -0.02156 0.15418 0.10028 0.12457 -0.03269 17 5 H 1S 0.26244 -0.17457 0.04280 0.31539 0.07216 18 6 H 1S 0.04112 0.16006 -0.18988 0.12479 -0.13071 19 7 H 1S -0.08626 -0.13509 -0.21125 0.19328 0.12742 20 8 H 1S -0.20206 0.31048 -0.02813 0.16659 -0.05085 21 9 C 1S -0.16695 0.01503 0.04715 0.02762 0.12335 22 1PX -0.04319 -0.21604 -0.26895 -0.01902 -0.20211 23 1PY -0.02371 0.08572 0.06704 0.04610 -0.12258 24 1PZ -0.00784 -0.19657 0.04664 -0.21566 0.08631 25 10 C 1S 0.24320 0.04168 0.07828 -0.00668 -0.11704 26 1PX -0.02625 -0.07700 0.26104 -0.03286 -0.01061 27 1PY -0.07436 -0.16932 0.19646 0.23620 -0.13262 28 1PZ -0.08136 0.01423 0.03275 -0.04863 -0.15072 29 11 O 1S -0.21174 -0.10957 -0.11124 0.14194 0.25924 30 1PX -0.03374 -0.06134 0.18668 -0.01597 0.03457 31 1PY -0.03194 -0.08670 0.17073 0.14724 -0.18730 32 1PZ -0.16798 -0.09689 -0.10192 0.15098 0.26352 33 12 O 1S 0.17624 0.00568 -0.02991 0.00094 -0.29814 34 1PX -0.05658 -0.15087 -0.19905 -0.00960 -0.07243 35 1PY -0.11421 0.04945 0.08515 0.03635 0.35967 36 1PZ -0.01590 -0.13605 0.04446 -0.18064 0.12860 37 13 O 1S -0.24000 -0.10628 0.12095 0.09071 -0.00940 38 1PX 0.16058 0.10780 -0.07760 -0.14300 0.17151 39 1PY 0.16724 0.08502 -0.24113 0.06882 0.16004 40 1PZ 0.16476 0.17366 -0.19137 -0.20322 -0.03233 41 14 O 1S 0.12578 0.14165 0.09782 0.04877 -0.01238 42 1PX 0.14355 0.28394 0.14923 0.13439 0.13701 43 1PY 0.07249 0.10167 0.11136 0.09932 -0.13466 44 1PZ 0.06955 0.05021 0.19024 -0.11811 0.24194 45 15 C 1S -0.05878 -0.03027 -0.00998 0.00999 -0.05060 46 1PX -0.01657 0.03027 0.01542 0.09795 -0.13536 47 1PY 0.09787 0.19683 0.16229 0.05956 0.18723 48 1PZ -0.00801 -0.02587 0.07093 -0.06403 0.05746 49 16 H 1S -0.00811 0.05840 0.06422 0.06899 -0.03056 50 17 H 1S -0.05195 -0.08764 -0.01656 -0.06725 -0.01795 51 18 H 1S -0.06231 -0.08227 -0.10512 0.01902 -0.14991 52 19 C 1S 0.13475 0.00801 -0.03871 0.03442 0.04203 53 1PX -0.01238 0.02912 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0.00290 -0.00416 -0.01437 -0.00958 -0.54168 51 18 H 1S 0.00667 -0.00548 0.00367 0.00992 0.51837 52 19 C 1S -0.00094 0.00336 0.00980 0.01671 -0.00311 53 1PX 0.06511 0.07969 -0.02614 -0.04472 0.00980 54 1PY 0.11233 0.11077 -0.04318 -0.05122 0.00528 55 1PZ -0.01126 -0.00688 -0.00772 -0.01106 0.00599 56 20 H 1S 0.00946 0.00772 0.00068 -0.00706 -0.00087 57 21 H 1S 0.08711 0.09513 -0.04620 -0.06626 0.01463 58 22 H 1S 0.01207 -0.00001 -0.00963 -0.00492 -0.00278 51 52 53 54 55 V V V V V Eigenvalues -- 0.19077 0.19140 0.19759 0.19817 0.20554 1 1 C 1S 0.22811 0.13718 0.01556 0.03304 -0.00050 2 1PX -0.16704 -0.09532 -0.01223 -0.01789 -0.01378 3 1PY 0.02040 -0.00181 0.00058 0.00355 0.00064 4 1PZ 0.08338 0.03844 0.00507 0.01007 0.00363 5 2 C 1S 0.04085 -0.00388 0.00427 0.00023 0.01382 6 1PX 0.00625 -0.02812 -0.00366 -0.00512 0.01339 7 1PY -0.02623 -0.02091 -0.00264 -0.00546 0.00188 8 1PZ -0.14336 -0.08804 -0.00963 -0.01712 -0.00104 9 3 C 1S -0.21722 -0.13897 -0.03275 -0.05683 0.00728 10 1PX 0.22302 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0.00196 -0.41103 50 17 H 1S 0.09648 -0.23298 0.00186 -0.00302 -0.46433 51 18 H 1S 0.21552 -0.29062 0.00006 -0.00263 -0.41371 52 19 C 1S 0.03872 0.02586 -0.05964 -0.00541 -0.00386 53 1PX -0.09665 -0.05876 0.58315 0.10581 0.00109 54 1PY -0.05831 -0.03636 -0.24974 0.07757 0.00129 55 1PZ -0.07904 -0.05263 -0.08363 0.62299 -0.00107 56 20 H 1S 0.02244 0.01629 0.37696 -0.52190 0.00359 57 21 H 1S -0.16456 -0.10452 0.29934 0.49175 0.00279 58 22 H 1S 0.01936 0.01013 -0.57470 -0.04563 0.00216 56 57 58 V V V Eigenvalues -- 0.20962 0.21115 0.21284 1 1 C 1S -0.24481 -0.17089 0.00033 2 1PX -0.08280 -0.51652 -0.00869 3 1PY -0.01471 -0.30361 -0.00799 4 1PZ 0.00872 -0.09646 -0.00410 5 2 C 1S 0.04839 -0.11151 -0.00364 6 1PX -0.00143 0.06325 0.00713 7 1PY 0.05208 -0.04381 -0.00270 8 1PZ 0.03433 -0.02459 0.00073 9 3 C 1S -0.07732 0.10238 0.03424 10 1PX -0.03997 0.05476 -0.01719 11 1PY -0.00667 0.06603 -0.00207 12 1PZ 0.03206 0.01799 -0.02243 13 4 C 1S -0.28349 -0.10900 0.01061 14 1PX 0.35420 -0.16238 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0.00000 1.10606 53 1PX 0.00000 0.00000 1.11411 54 1PY 0.00000 0.00000 0.00000 0.84209 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11480 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84793 57 21 H 1S 0.00000 0.84531 58 22 H 1S 0.00000 0.00000 0.84555 Gross orbital populations: 1 1 1 C 1S 1.12434 2 1PX 1.03195 3 1PY 0.97944 4 1PZ 0.98148 5 2 C 1S 1.11444 6 1PX 0.97431 7 1PY 1.00972 8 1PZ 1.11276 9 3 C 1S 1.11626 10 1PX 1.00784 11 1PY 1.00359 12 1PZ 1.08433 13 4 C 1S 1.12456 14 1PX 1.01354 15 1PY 0.98799 16 1PZ 1.00926 17 5 H 1S 0.82712 18 6 H 1S 0.81492 19 7 H 1S 0.81307 20 8 H 1S 0.82897 21 9 C 1S 1.09730 22 1PX 0.76681 23 1PY 0.83361 24 1PZ 0.68579 25 10 C 1S 1.09512 26 1PX 0.70338 27 1PY 0.78702 28 1PZ 0.79337 29 11 O 1S 1.85044 30 1PX 1.60383 31 1PY 1.73639 32 1PZ 1.30153 33 12 O 1S 1.85113 34 1PX 1.75695 35 1PY 1.32357 36 1PZ 1.56865 37 13 O 1S 1.84918 38 1PX 1.68337 39 1PY 1.36918 40 1PZ 1.52669 41 14 O 1S 1.84952 42 1PX 1.36861 43 1PY 1.46955 44 1PZ 1.73547 45 15 C 1S 1.10572 46 1PX 0.97390 47 1PY 0.98048 48 1PZ 1.11728 49 16 H 1S 0.84262 50 17 H 1S 0.84839 51 18 H 1S 0.84939 52 19 C 1S 1.10606 53 1PX 1.11411 54 1PY 0.84209 55 1PZ 1.11480 56 20 H 1S 0.84793 57 21 H 1S 0.84531 58 22 H 1S 0.84555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117218 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211229 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212029 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135343 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.827116 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814919 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.813068 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828970 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.383514 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.378888 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.492196 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.500300 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.428421 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.423158 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177379 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842618 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848392 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849386 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.177068 0.000000 0.000000 0.000000 20 H 0.000000 0.847933 0.000000 0.000000 21 H 0.000000 0.000000 0.845306 0.000000 22 H 0.000000 0.000000 0.000000 0.845550 Mulliken charges: 1 1 C -0.117218 2 C -0.211229 3 C -0.212029 4 C -0.135343 5 H 0.172884 6 H 0.185081 7 H 0.186932 8 H 0.171030 9 C 0.616486 10 C 0.621112 11 O -0.492196 12 O -0.500300 13 O -0.428421 14 O -0.423158 15 C -0.177379 16 H 0.157382 17 H 0.151608 18 H 0.150614 19 C -0.177068 20 H 0.152067 21 H 0.154694 22 H 0.154450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055666 2 C -0.026148 3 C -0.025097 4 C 0.035688 9 C 0.616486 10 C 0.621112 11 O -0.492196 12 O -0.500300 13 O -0.428421 14 O -0.423158 15 C 0.282224 19 C 0.284144 APT charges: 1 1 C -0.117218 2 C -0.211229 3 C -0.212029 4 C -0.135343 5 H 0.172884 6 H 0.185081 7 H 0.186932 8 H 0.171030 9 C 0.616486 10 C 0.621112 11 O -0.492196 12 O -0.500300 13 O -0.428421 14 O -0.423158 15 C -0.177379 16 H 0.157382 17 H 0.151608 18 H 0.150614 19 C -0.177068 20 H 0.152067 21 H 0.154694 22 H 0.154450 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055666 2 C -0.026148 3 C -0.025097 4 C 0.035688 9 C 0.616486 10 C 0.621112 11 O -0.492196 12 O -0.500300 13 O -0.428421 14 O -0.423158 15 C 0.282224 19 C 0.284144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7119 Y= 1.2106 Z= -1.3590 Tot= 1.9543 N-N= 4.280767580917D+02 E-N=-7.715497115312D+02 KE=-3.968070269907D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189913 -1.003218 2 O -1.181641 -0.981858 3 O -1.147151 -1.101821 4 O -1.126252 -0.924738 5 O -1.120892 -0.920828 6 O -0.982518 -0.923199 7 O -0.969013 -0.913131 8 O -0.889502 -0.873642 9 O -0.877311 -0.865190 10 O -0.777993 -0.706455 11 O -0.768085 -0.717203 12 O -0.692468 -0.641172 13 O -0.671382 -0.582263 14 O -0.650362 -0.597962 15 O -0.633529 -0.517952 16 O -0.618589 -0.494002 17 O -0.608445 -0.509365 18 O -0.596767 -0.528467 19 O -0.582187 -0.513500 20 O -0.544008 -0.494056 21 O -0.540809 -0.494502 22 O -0.530357 -0.466864 23 O -0.521150 -0.464047 24 O -0.508725 -0.447347 25 O -0.486446 -0.409356 26 O -0.479242 -0.411885 27 O -0.472315 -0.400077 28 O -0.456318 -0.430104 29 O -0.421366 -0.294408 30 O -0.419190 -0.295986 31 O -0.413765 -0.283768 32 O -0.403346 -0.268149 33 O -0.387377 -0.363835 34 V 0.010753 -0.286131 35 V 0.014111 -0.226200 36 V 0.022197 -0.212733 37 V 0.038306 -0.203999 38 V 0.048565 -0.201845 39 V 0.082689 -0.222640 40 V 0.091935 -0.218878 41 V 0.104883 -0.185245 42 V 0.111259 -0.183603 43 V 0.123626 -0.145324 44 V 0.127054 -0.128310 45 V 0.137417 -0.157608 46 V 0.161451 -0.127856 47 V 0.166275 -0.082065 48 V 0.178686 -0.244542 49 V 0.185502 -0.242240 50 V 0.189801 -0.249474 51 V 0.190768 -0.226383 52 V 0.191399 -0.227907 53 V 0.197594 -0.247859 54 V 0.198168 -0.232345 55 V 0.205536 -0.269073 56 V 0.209622 -0.248962 57 V 0.211151 -0.229384 58 V 0.212841 -0.269505 Total kinetic energy from orbitals=-3.968070269907D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.500 10.439 57.843 6.346 4.693 49.070 This type of calculation cannot be archived. When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 9 minutes 21.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 08:16:52 2018.